2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid

C13H17N3O4 — CID 115412224

IUPAC2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CCC(N)C2)c1
InChIInChI=1S/C13H17N3O4/c1-20-9-2-3-10(12(17)18)11(6-9)15-13(19)16-5-4-8(14)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyWGVWLCDSPXZNJK-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.96
Rot. Bonds3

About 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid

2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 115412224) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
PubChem CID115412224
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CCC(N)C2)c1
InChIInChI=1S/C13H17N3O4/c1-20-9-2-3-10(12(17)18)11(6-9)15-13(19)16-5-4-8(14)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,19)(H,17,18)
InChIKeyWGVWLCDSPXZNJK-UHFFFAOYSA-N
XLogP0.96
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
CID 115965839
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
N-(2-chloro-5-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443203
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
1-[(2-chloro-5-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031412

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid (CID 115412224) is 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)N2CCC(N)C2)c1.
What is the InChIKey of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is WGVWLCDSPXZNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-9-2-3-10(12(17)18)11(6-9)15-13(19)16-5-4-8(14)7-16/h2-3,6,8H,4-5,7,14H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid?
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115412224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).