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

C13H16N2O5 — CID 106670762

IUPAC5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)N2CC(O)C(O)C2)cc1C(=O)O
InChIInChI=1S/C13H16N2O5/c1-7-2-3-8(4-9(7)12(18)19)14-13(20)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyTWOXYDCVCIXWAB-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.26
Rot. Bonds2

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

5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 106670762) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
PubChem CID106670762
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)N2CC(O)C(O)C2)cc1C(=O)O
InChIInChI=1S/C13H16N2O5/c1-7-2-3-8(4-9(7)12(18)19)14-13(20)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyTWOXYDCVCIXWAB-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
2-chloro-5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670753
2-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63652481
5-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 81108634
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
(3S,5R)-N-[3-[[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylphenyl]-3,5-dimethylpiperidine-1-carboxamide
CID 27806673
5-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]-2-hydroxybenzoic acid
CID 104959655
2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 4570981

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid (CID 106670762) is 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)N2CC(O)C(O)C2)cc1C(=O)O.
What is the InChIKey of 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is TWOXYDCVCIXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-2-3-8(4-9(7)12(18)19)14-13(20)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid?
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 106670762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).