3-(pyrrolidine-3-carbonyl)benzoic acid

C12H13NO3 — CID 105473765

IUPAC3-(pyrrolidine-3-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)C2CCNC2)c1
InChIInChI=1S/C12H13NO3/c14-11(10-4-5-13-7-10)8-2-1-3-9(6-8)12(15)16/h1-3,6,10,13H,4-5,7H2,(H,15,16)
InChIKeyNFAKAWAVGSAKQU-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.18
Rot. Bonds3

About 3-(pyrrolidine-3-carbonyl)benzoic acid

3-(pyrrolidine-3-carbonyl)benzoic acid (PubChem CID 105473765) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(pyrrolidine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(pyrrolidine-3-carbonyl)benzoic acid
PubChem CID105473765
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(pyrrolidine-3-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)C2CCNC2)c1
InChIInChI=1S/C12H13NO3/c14-11(10-4-5-13-7-10)8-2-1-3-9(6-8)12(15)16/h1-3,6,10,13H,4-5,7H2,(H,15,16)
InChIKeyNFAKAWAVGSAKQU-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
(3-propan-2-yloxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568364
(3-ethoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568424
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115040778
pyridin-4-yl(pyrrolidin-3-yl)methanone;dihydrochloride
CID 91623851
furan-3-yl(pyrrolidin-3-yl)methanone
CID 116568441
(3-ethoxyphenyl)-piperidin-3-ylmethanone
CID 116548107
3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
CID 58617146
pyrrolidin-3-yl(quinolin-7-yl)methanone
CID 116568273
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
benzene-1,3-dicarboxylic acid;methanethioamide;piperazine;hydrochloride
CID 174338328

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidine-3-carbonyl)benzoic acid?
The IUPAC name of 3-(pyrrolidine-3-carbonyl)benzoic acid (CID 105473765) is 3-(pyrrolidine-3-carbonyl)benzoic acid.
What is the SMILES notation for 3-(pyrrolidine-3-carbonyl)benzoic acid?
The canonical SMILES for 3-(pyrrolidine-3-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)C2CCNC2)c1.
What is the InChIKey of 3-(pyrrolidine-3-carbonyl)benzoic acid?
The InChIKey is NFAKAWAVGSAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(10-4-5-13-7-10)8-2-1-3-9(6-8)12(15)16/h1-3,6,10,13H,4-5,7H2,(H,15,16).
What are the key properties of 3-(pyrrolidine-3-carbonyl)benzoic acid?
3-(pyrrolidine-3-carbonyl)benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidine-3-carbonyl)benzoic acid is sourced from PubChem (CID 105473765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).