(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO5 — CID 7378519

IUPAC(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyAFHZUDVQQAPRFQ-QMMMGPOBSA-N
MW265.26 g/mol
LogP1.14
Rot. Bonds4

About (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 7378519) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID7378519
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1OC
InChIInChI=1S/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyAFHZUDVQQAPRFQ-QMMMGPOBSA-N
XLogP1.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 125149004
1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50874085
(3S)-1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 7220291
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426
1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50959403
(3S)-1-[4-methoxy-3-(propanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95125142
1-(3-fluoro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696566
N-(3-acetamidopropyl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110630800
N-cyclopropyl-1-(3,4-dimethoxyphenyl)-N-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 55594967
(3S)-N-[(1S)-1-cyclopropylethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30806087

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 7378519) is (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is COc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1OC.
What is the InChIKey of (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is AFHZUDVQQAPRFQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15NO5/c1-18-10-4-3-9(6-11(10)19-2)14-7-8(13(16)17)5-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 7378519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).