4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid

C13H15NO3 — CID 141316015

IUPAC4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid
SMILESCC1CNC(=O)[C@H]1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-8-7-14-12(15)11(8)6-9-2-4-10(5-3-9)13(16)17/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1
InChIKeyGJOFILONLDKDAD-LYNSQETBSA-N
MW233.27 g/mol
LogP1.31
Rot. Bonds3

About 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 141316015) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid
PubChem CID141316015
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid
SMILESCC1CNC(=O)[C@H]1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-8-7-14-12(15)11(8)6-9-2-4-10(5-3-9)13(16)17/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1
InChIKeyGJOFILONLDKDAD-LYNSQETBSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)methyl]benzoic acid
CID 10286132
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
CID 18440347
4-[(3R,4R)-3-methyl-4-[(4-methylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 768937
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
4-[(3-carboxycyclobutyl)methyl]benzoic acid
CID 126844924
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
(3R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 141420654
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119184179
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
CID 125457971
(3S,4S)-4-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 131851987

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid (CID 141316015) is 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid is CC1CNC(=O)[C@H]1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is GJOFILONLDKDAD-LYNSQETBSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-7-14-12(15)11(8)6-9-2-4-10(5-3-9)13(16)17/h2-5,8,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t8?,11-/m0/s1.
What are the key properties of 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-methyl-2-oxopyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 141316015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).