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

C12H14N2O4 — CID 94075961

IUPAC(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N
InChIInChI=1S/C12H14N2O4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6,13H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNWLYGNNFFFIIBS-ZETCQYMHSA-N
MW250.25 g/mol
LogP0.71
Rot. Bonds3

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

(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94075961) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94075961
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N
InChIInChI=1S/C12H14N2O4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6,13H2,1H3,(H,16,17)/t7-/m0/s1
InChIKeyNWLYGNNFFFIIBS-ZETCQYMHSA-N
XLogP0.71
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95125142
1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50959403
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696566
(3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 7220291
N-(3-amino-4-methoxyphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119420414
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
(3S)-1-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94075961) is (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1N.
What is the InChIKey of (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NWLYGNNFFFIIBS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6,13H2,1H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94075961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).