4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid

C14H18N2O3 — CID 54926955

IUPAC4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
SMILESCN1CCC(CNC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-16-7-6-10(9-16)8-15-13(17)11-2-4-12(5-3-11)14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyRCBGKKZDIDHFMR-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.07
Rot. Bonds4

About 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid

4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid (PubChem CID 54926955) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
PubChem CID54926955
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
SMILESCN1CCC(CNC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-16-7-6-10(9-16)8-15-13(17)11-2-4-12(5-3-11)14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyRCBGKKZDIDHFMR-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylpyrrolidin-3-yl)methyl]-4-(propylamino)benzamide
CID 62180024
N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 16895340
4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 103872705
6-amino-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 62160287
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 124572243
4-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895373
4-amino-3,5-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63184925
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 56706456
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid (CID 54926955) is 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid is CN1CCC(CNC(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid?
The InChIKey is RCBGKKZDIDHFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-16-7-6-10(9-16)8-15-13(17)11-2-4-12(5-3-11)14(18)19/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid?
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 54926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).