CAS 171110-72-8|1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride|Boc-cis-4-amino-L-proline methyl ester hydrochloride salt|1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrol...

General Information

Structure

Molecular Formula

C₁₁H₂₁ClN₂O₄

Molecular Mass

280.74844

Exact Mass

280.11898484

Charge

InChI

InChI=1S/C11H20N2O4.ClH/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;/h7-8H,5-6,12H2,1-4H3;1H/t7-,8-;/m0./s1

InChIKey

KFYCQKLSGMAVQH-WSZWBAFRSA-N

Canonic Smiles

COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)N.Cl

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8939984

LogD (pH = 7.4)

-1.8416864

Log P

0.07736629

Molar Refractivity

60.8039

Polarizability

24.525623

Polar Surface Area

81.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

Synonyms

Boc-cis-4-amino-L-proline methyl ester hydrochloride salt(2S-cis)-4-Amino-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester Hydrochloride(2S,4S)-4-Amino-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester Hydrochloridecis-4-Amino-N-Boc-L-proline methyl ester hydrochloride顺式-4-氨基-N-Boc-L-脯氨酸甲酯盐酸盐

IUPAC name

1-tert-butyl 2-methyl (2S,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID