(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C13H15NO4 — CID 9146852

IUPAC(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO4/c1-18-11-4-2-3-9(5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJFCMWRAGMBVEOV-JTQLQIEISA-N
MW249.27 g/mol
LogP1.13
Rot. Bonds4

About (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 9146852) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID9146852
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cccc(CN2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO4/c1-18-11-4-2-3-9(5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyJFCMWRAGMBVEOV-JTQLQIEISA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759
1-[[3-[2-(4-ethylphenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20986716
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 93017942
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
(4S)-1-[(3-methoxyphenyl)methyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 93017947
1-[[3-[2-(4-chlorophenoxy)ethoxy]phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686099
5-oxo-1-[[3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 20990768
(4R)-1-[(3-methoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 93017912
(3R)-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 98639974
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 9146852) is (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cccc(CN2C[C@@H](C(=O)O)CC2=O)c1.
What is the InChIKey of (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JFCMWRAGMBVEOV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-11-4-2-3-9(5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 9146852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).