CAS 328086-60-8

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Chemistry

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Also known as: 328086-60-8, (alphas,3s)-alpha-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic acid methyl ester, Methyl (2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3s)-2-oxopyrrolidin-3-yl]propanoate, Methyl (s)-2-((tert-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate, Methyl (s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate, Mfcd28138267

Molecular Formula

C₁₃H₂₂N₂O₅

Molecular Weight

286.32 g/mol

InChI Key

HTQMBOWAEPNWLI-IUCAKERBSA-N

1 2D Structure

CAS 328086-60-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

2.1.2 InChI

InChI=1S/C13H22N2O5/c1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9-/m0/s1

2.1.3 InChI Key

HTQMBOWAEPNWLI-IUCAKERBSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(=O)OC

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 328086-60-8

2. (alphas,3s)-alpha-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic Acid Methyl Ester

3. Methyl (2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3s)-2-oxopyrrolidin-3-yl]propanoate

4. Methyl (s)-2-((tert-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate

5. Methyl (s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate

6. Mfcd28138267

7. Schembl6530320

8. Ac9266

9. Ws-01807

10. Cs-0139871

11. A937303

12. Methyl(s)-2-(boc-amino)-3-[(s)-2-oxo-3-pyrrolidinyl]propanoate

13. (

14. As,3s)-

15. A-[(tert-butyloxycarbonyl)amino]-2-oxo-3-pyrrolidinepropanoic Acid Methyl Ester

16. (s)-methyl 2-((t-butoxycarbonyl)amino)-3-((s)-2-oxopyrrolidin-3-yl)propanoate

17. N-(tert-butoxycarbonyl)-3-[(3s)-2-oxopyrrolidine-3alpha-yl]-l-alanine Methyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₂N₂O₅
Molecular Weight	286.32 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	286.15287181 g/mol
Monoisotopic Mass	286.15287181 g/mol
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1