4-(pyrrolidine-1-carbonyl)benzoic acid

C12H13NO3 — CID 10932939

IUPAC4-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H13NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyRHWLIPUKNHPPJJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.62
Rot. Bonds2

About 4-(pyrrolidine-1-carbonyl)benzoic acid

4-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 10932939) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID10932939
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H13NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKeyRHWLIPUKNHPPJJ-UHFFFAOYSA-N
XLogP1.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(4-oxopiperidine-1-carbonyl)benzoic acid
CID 2757374
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 4-(pyrrolidine-1-carbonyl)benzoic acid (CID 10932939) is 4-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(pyrrolidine-1-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is RHWLIPUKNHPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16).
What are the key properties of 4-(pyrrolidine-1-carbonyl)benzoic acid?
4-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 10932939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).