3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid

C14H18N2O3 — CID 113402458

IUPAC3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC(=O)NC1CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H18N2O3/c1-10(17)15-13-5-6-16(9-13)8-11-3-2-4-12(7-11)14(18)19/h2-4,7,13H,5-6,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyQQVUIFPPTMOEAN-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.10
Rot. Bonds4

About 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid

3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 113402458) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
PubChem CID113402458
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
SMILESCC(=O)NC1CCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H18N2O3/c1-10(17)15-13-5-6-16(9-13)8-11-3-2-4-12(7-11)14(18)19/h2-4,7,13H,5-6,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyQQVUIFPPTMOEAN-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 146137624
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 40952996
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
N-[1-[[3-(hydroxymethyl)phenyl]methyl]-4-methyl-1,4-diazepan-6-yl]acetamide
CID 139640142
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[(3R)-1-benzylpyrrolidin-3-yl]benzamide
CID 41202634
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid (CID 113402458) is 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid is CC(=O)NC1CCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is QQVUIFPPTMOEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(17)15-13-5-6-16(9-13)8-11-3-2-4-12(7-11)14(18)19/h2-4,7,13H,5-6,8-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid?
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 113402458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).