2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid

C14H16N2O4 — CID 61372262

IUPAC2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESNC(=O)c1cccc(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c15-13(19)9-3-1-4-10(7-9)14(20)16-6-2-5-11(16)8-12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,19)(H,17,18)
InChIKeyHKXUEJPZHYQFAE-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.86
Rot. Bonds4

About 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61372262) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61372262
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
SMILESNC(=O)c1cccc(C(=O)N2CCCC2CC(=O)O)c1
InChIInChI=1S/C14H16N2O4/c15-13(19)9-3-1-4-10(7-9)14(20)16-6-2-5-11(16)8-12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,19)(H,17,18)
InChIKeyHKXUEJPZHYQFAE-UHFFFAOYSA-N
XLogP0.86
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
2-[1-(3-fluorobenzoyl)piperidin-2-yl]acetic acid
CID 54899661
2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
3-[2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide;hydrochloride
CID 119597231
5-[(2R)-2-phenacylpyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 97041948
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid (CID 61372262) is 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid is NC(=O)c1cccc(C(=O)N2CCCC2CC(=O)O)c1.
What is the InChIKey of 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is HKXUEJPZHYQFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c15-13(19)9-3-1-4-10(7-9)14(20)16-6-2-5-11(16)8-12(17)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,19)(H,17,18).
What are the key properties of 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 276.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).