CAS 4931-66-2|methyl (2S)-5-oxopyrrolidine-2-carboxylate|(S)-Methyl 5-oxopyrrolidine-2-carboxylate|methyl (2S)-5-oxopyrrolidine-2-carboxylate|(S)-(+)-2-吡咯烷酮-5-羧酸甲酯|L-焦谷氨酸甲酯|Methyl (S)-...

General Information

Structure

Molecular Formula

C₆H₉NO₃

Molecular Mass

143.14056

Exact Mass

143.05824315

Charge

InChI

InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

InChIKey

HQGPKMSGXAUKHT-BYPYZUCNSA-N

Canonic Smiles

COC(=O)[C@@H]1CCC(=O)N1

Isomeric Smiles

N1[C@@H](CCC1=O)C(=O)OC

Calculated Properties

JChem

Acid pKa

10.9671

H Acceptors

H Donor

LogD (pH = 5.5)

-0.743777

LogD (pH = 7.4)

-0.7438799

Log P

-0.74377567

Molar Refractivity

32.8569

Polarizability

13.1389475

Polar Surface Area

55.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

methyl (2S)-5-oxopyrrolidine-2-carboxylate

Synonyms

(S)-Methyl 5-oxopyrrolidine-2-carboxylate(S)-(+)-2-吡咯烷酮-5-羧酸甲酯L-焦谷氨酸甲酯Methyl L-pyroglutamateMethyl (S)-(+)-2-pyrrolidone-5-carboxylateMethyl (S)-(+)-2-pyrrolidone-5-carboxylate5-Oxo-L-proline Methyl EsterL-Pyroglutamic Acid Methyl EsterMethyl (S)-2-Oxopyrrolidine-5-carboxylateL-5-Oxoproline Methyl EsterMethyl (S)-PyroglutamateMethyl Pyroglutamate(S)-5-(Methoxycarbonyl)-2-pyrrolidinoneMethyl L-pyroglutamate

IUPAC Traditional name

methyl (2S)-5-oxopyrrolidine-2-carboxylate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

PubChem SID