2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid

C13H16N2O4 — CID 62941573

IUPAC2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N1CCC(O)C1
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-10(12(17)18)11(8)14-13(19)15-6-5-9(16)7-15/h2-4,9,16H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHQYTVQWAYKYUET-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.29
Rot. Bonds2

About 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid

2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid (PubChem CID 62941573) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
PubChem CID62941573
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)N1CCC(O)C1
InChIInChI=1S/C13H16N2O4/c1-8-3-2-4-10(12(17)18)11(8)14-13(19)15-6-5-9(16)7-15/h2-4,9,16H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHQYTVQWAYKYUET-UHFFFAOYSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid (CID 62941573) is 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)N1CCC(O)C1.
What is the InChIKey of 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid?
The InChIKey is HQYTVQWAYKYUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-3-2-4-10(12(17)18)11(8)14-13(19)15-6-5-9(16)7-15/h2-4,9,16H,5-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid?
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 62941573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).