CAS 885102-33-0

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Also known as: 885102-33-0, Tert-butyl (3s,4r)-3-hydroxy-4-methylpyrrolidine-1-carboxylate, 1432132-80-3, Tert-butyl trans-3-hydroxy-4-methylpyrrolidine-1-carboxylate, Trans 1-boc-3-hydroxy-4-methylpyrrolidine, Schembl951954

Molecular Formula

C₁₀H₁₉NO₃

Molecular Weight

201.26 g/mol

InChI Key

YMSRLPJZNWGMAM-HTQZYQBOSA-N

1 2D Structure

CAS 885102-33-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (3S,4R)-3-hydroxy-4-methylpyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C10H19NO3/c1-7-5-11(6-8(7)12)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m1/s1

2.1.3 InChI Key

YMSRLPJZNWGMAM-HTQZYQBOSA-N

2.1.4 Canonical SMILES

CC1CN(CC1O)C(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

C[C@@H]1CN(C[C@H]1O)C(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 885102-33-0

2. Tert-butyl (3s,4r)-3-hydroxy-4-methylpyrrolidine-1-carboxylate

3. 1432132-80-3

4. Tert-butyl Trans-3-hydroxy-4-methylpyrrolidine-1-carboxylate

5. Trans 1-boc-3-hydroxy-4-methylpyrrolidine

6. Schembl951954

7. Tert-butyl (3s,4r)-3-hydroxy-4-methyl-pyrrolidine-1-carboxylate

8. Mfcd18375158

9. Mfcd18632700

10. Zinc66351513

11. Akos015900793

12. At22568

13. As-39731

14. Cs-0036893

15. (3s,4r)-1-boc-3-hydroxy-4-methylpyrrolidine

16. (+/-)-trans-tert-butyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate

17. Trans-3-hydroxy-4-methylpyrrolidine-1-carboxylic Acid Tert-butyl Ester

18. 1-pyrrolidinecarboxylic Acid, 3-hydroxy-4-methyl-, 1,1-dimethylethylester, (3r,4s)-rel-

2.3 Create Date

2011-08-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₉NO₃
Molecular Weight	201.26 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	201.13649347 g/mol
Monoisotopic Mass	201.13649347 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	222
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

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