3-(2-pyrrolidin-1-ylacetyl)benzoic acid

C13H15NO3 — CID 115039403

IUPAC3-(2-pyrrolidin-1-ylacetyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)CN2CCCC2)c1
InChIInChI=1S/C13H15NO3/c15-12(9-14-6-1-2-7-14)10-4-3-5-11(8-10)13(16)17/h3-5,8H,1-2,6-7,9H2,(H,16,17)
InChIKeyOBOVBRLUPWKFKY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.66
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylacetyl)benzoic acid

3-(2-pyrrolidin-1-ylacetyl)benzoic acid (PubChem CID 115039403) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylacetyl)benzoic acid.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylacetyl)benzoic acid
PubChem CID115039403
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(2-pyrrolidin-1-ylacetyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)CN2CCCC2)c1
InChIInChI=1S/C13H15NO3/c15-12(9-14-6-1-2-7-14)10-4-3-5-11(8-10)13(16)17/h3-5,8H,1-2,6-7,9H2,(H,16,17)
InChIKeyOBOVBRLUPWKFKY-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
2-(4-methyl-1,4-diazepan-1-yl)-1-(3-methylphenyl)ethanone
CID 43794788
1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
CID 154989452
1-(3-chlorophenyl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62973972
2-(4-methylpiperazin-1-yl)-1-(3-pyrrolidin-1-ylphenyl)ethanone;hydrochloride
CID 170862215
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylacetyl)benzoic acid?
The IUPAC name of 3-(2-pyrrolidin-1-ylacetyl)benzoic acid (CID 115039403) is 3-(2-pyrrolidin-1-ylacetyl)benzoic acid.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylacetyl)benzoic acid?
The canonical SMILES for 3-(2-pyrrolidin-1-ylacetyl)benzoic acid is O=C(O)c1cccc(C(=O)CN2CCCC2)c1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylacetyl)benzoic acid?
The InChIKey is OBOVBRLUPWKFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(9-14-6-1-2-7-14)10-4-3-5-11(8-10)13(16)17/h3-5,8H,1-2,6-7,9H2,(H,16,17).
What are the key properties of 3-(2-pyrrolidin-1-ylacetyl)benzoic acid?
3-(2-pyrrolidin-1-ylacetyl)benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylacetyl)benzoic acid is sourced from PubChem (CID 115039403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).