2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H16N2O5 — CID 103357278

IUPAC2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(O)CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C13H16N2O5/c1-13(20)4-5-15(7-13)12(19)14-8-2-3-9(11(17)18)10(16)6-8/h2-3,6,16,20H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyBNEBMXGXQTZQEW-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.08
Rot. Bonds2

About 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 103357278) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID103357278
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1(O)CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1
InChIInChI=1S/C13H16N2O5/c1-13(20)4-5-15(7-13)12(19)14-8-2-3-9(11(17)18)10(16)6-8/h2-3,6,16,20H,4-5,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyBNEBMXGXQTZQEW-UHFFFAOYSA-N
XLogP1.08
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 103727848
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
5-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 81108634
3-hydroxy-3-methyl-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 103727847
4-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-hydroxybenzoic acid
CID 63218632
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
4-[(3,3-dimethylmorpholine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 61428586
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
2-hydroxy-4-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63141374
4-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-hydroxybenzoic acid
CID 62061522
3-hydroxy-3-methyl-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrrolidine-1-carboxamide
CID 119043741
2-[2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]phenyl]acetic acid
CID 103357280

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 103357278) is 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1(O)CCN(C(=O)Nc2ccc(C(=O)O)c(O)c2)C1.
What is the InChIKey of 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is BNEBMXGXQTZQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(20)4-5-15(7-13)12(19)14-8-2-3-9(11(17)18)10(16)6-8/h2-3,6,16,20H,4-5,7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 103357278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).