1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H16N2O4 — CID 119355631

IUPAC1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cccc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-15-12(17)9-4-2-5-10(8-9)13(18)16-7-3-6-11(16)14(19)20/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,17)(H,19,20)
InChIKeyZKQPOLUAMFKUAO-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.74
Rot. Bonds3

About 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355631) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119355631
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCNC(=O)c1cccc(C(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H16N2O4/c1-15-12(17)9-4-2-5-10(8-9)13(18)16-7-3-6-11(16)14(19)20/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,17)(H,19,20)
InChIKeyZKQPOLUAMFKUAO-UHFFFAOYSA-N
XLogP0.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-[3-(propylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355514
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
(2S)-1-[3-(dimethylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 99713728
(2R)-1-[3-[methyl(phenyl)carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119370650
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
(2R)-1-[3-(dimethylamino)benzoyl]piperidine-2-carboxylic acid
CID 79034431
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365189
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119355631) is 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid is CNC(=O)c1cccc(C(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKQPOLUAMFKUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-15-12(17)9-4-2-5-10(8-9)13(18)16-7-3-6-11(16)14(19)20/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).