(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H14N2O3 — CID 94076155

IUPAC(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N
InChIInChI=1S/C12H14N2O3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6,13H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyQEOHNZFJIDPTGX-QMMMGPOBSA-N
MW234.25 g/mol
LogP1.01
Rot. Bonds2

About (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94076155) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94076155
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N
InChIInChI=1S/C12H14N2O3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6,13H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyQEOHNZFJIDPTGX-QMMMGPOBSA-N
XLogP1.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94076155) is (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N.
What is the InChIKey of (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QEOHNZFJIDPTGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6,13H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).