2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid

C12H13ClN2O5 — CID 106670753

IUPAC2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CC(O)C(O)C2)ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-8-2-1-6(3-7(8)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyVGNSUXBCSVMTAH-UHFFFAOYSA-N
MW300.70 g/mol
LogP0.61
Rot. Bonds2

About 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid

2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 106670753) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID106670753
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CC(O)C(O)C2)ccc1Cl
InChIInChI=1S/C12H13ClN2O5/c13-8-2-1-6(3-7(8)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19)
InChIKeyVGNSUXBCSVMTAH-UHFFFAOYSA-N
XLogP0.61
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762
2-chloro-5-(1,4-thiazepane-4-carbonylamino)benzoic acid
CID 61423625
(3R,4S)-N-(4-chlorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79411419
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630
2-chloro-5-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123451
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid (CID 106670753) is 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is O=C(O)c1cc(NC(=O)N2CC(O)C(O)C2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is VGNSUXBCSVMTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c13-8-2-1-6(3-7(8)11(18)19)14-12(20)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H,14,20)(H,18,19).
What are the key properties of 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid?
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 300.70 g/mol, XLogP of 0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 106670753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).