CAS 229613-93-8

Chemistry, 1 End Use API, 1 Related Intermediates

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Also known as: 229613-93-8, (3ar,4r,6s,6as)-methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate, Methyl (3ar,4r,6s,6as)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-6-carboxylate, (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cy, (1s-4r)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic acid methyl ester, 4h-cyclopent[d]isoxazole-6-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, methyl ester, (3ar,4r,6s,6as)-

Molecular Formula

C₁₈H₃₀N₂O₅

Molecular Weight

354.4 g/mol

InChI Key

WYUYCGDXMIJIAZ-KYEXWDHISA-N

1 2D Structure

CAS 229613-93-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate

2.1.2 InChI

InChI=1S/C18H30N2O5/c1-7-10(8-2)14-13-12(19-17(22)24-18(3,4)5)9-11(16(21)23-6)15(13)25-20-14/h10-13,15H,7-9H2,1-6H3,(H,19,22)/t11-,12+,13+,15+/m0/s1

2.1.3 InChI Key

WYUYCGDXMIJIAZ-KYEXWDHISA-N

2.1.4 Canonical SMILES

CCC(CC)C1=NOC2C1C(CC2C(=O)OC)NC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CCC(CC)C1=NO[C@H]2[C@@H]1[C@@H](C[C@@H]2C(=O)OC)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 229613-93-8

2. (3ar,4r,6s,6as)-methyl 4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

3. Methyl (3ar,4r,6s,6as)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3ah-cyclopenta[d][1,2]oxazole-6-carboxylate

4. (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cy

5. (1s-4r)-4-[[(1,1-dimethylethoxy)carbonyl]amino]- 2-cyclopentene-1-carboxylic Acid Methyl Ester

6. 4h-cyclopent[d]isoxazole-6-carboxylic Acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-, Methyl Ester, (3ar,4r,6s,6as)-

7. Schembl4422623

8. Amy12355

9. Mfcd18206350

10. Zinc38986725

11. Akos015924519

12. Ds-9684

13. Db-102249

14. Cs-0163047

15. A21354

16. F15272

17. (+)-methyl (3ar,4r,6s,6as)-4-[(tert-butoxycarbonyl)-amino]-3-(1-ethylpropyl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

18. (3ar,4r,6s,6as)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(1-ethylpropyl)-3a,5,6,6a-tetrahydro-4h-cyclopent[d]isoxazole-6-carboxylic Acid Methyl Ester

19. (3ar,4r,6s,6as)-methyl 4-boc-amino-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

20. (3ar,4r,6s,6as)-methyl4-((tert-butoxycarbonyl)amino)-3-(pentan-3-yl)-4,5,6,6a-tetrahydro-3ah-cyclopenta[d]isoxazole-6-carboxylate

21. 3-(1-ethylpropyl)-4alpha-(tert-butoxycarbonylamino)-4,5,6,6aalpha-tetrahydro-3aalphah-cyclopenta[d]isoxazole-6alpha-carboxylic Acid Methyl Ester

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₀N₂O₅
Molecular Weight	354.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	354.21547206 g/mol
Monoisotopic Mass	354.21547206 g/mol
Topological Polar Surface Area	86.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	536
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1