CAS 364750-80-1|(2S,4R)-1-[(tert-Butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid|(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid|(2S,4R)-1-(tert-butoxycarbonyl)-4-meth...

General Information

Structure

Molecular Formula

C₁₁H₁₉NO₄

Molecular Mass

229.27286

Exact Mass

229.13140809

Charge

InChI

InChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1

InChIKey

MXKSXPYZNXUHEZ-SFYZADRCSA-N

Canonic Smiles

C[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C

Isomeric Smiles

N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@H](C1)C

Calculated Properties

JChem

Acid pKa

4.048179

H Acceptors

H Donor

LogD (pH = 5.5)

0.08774049

LogD (pH = 7.4)

-1.5797622

Log P

1.5510244

Molar Refractivity

57.531

Polarizability

22.755922

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(2S,4R)-1-[(tert-Butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid(2S,4R)-4-Methylpyrrolidine-2-carboxylic acid, N-BOC protected(2S,4R)-1-(tert-Butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acidtrans-1-(tert-Butoxycarbonyl)-4-methyl-L-proline

IUPAC Traditional name

(2S,4R)-1-(tert-butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid

IUPAC name

(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

364750-80-1

MDL Number

MFCD13185988

PubChem CID

10911346