5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

C13H17N3O4 — CID 61465254

IUPAC5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(O)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O4/c1-16-5-4-8(7-16)14-13(20)15-11-3-2-9(17)6-10(11)12(18)19/h2-3,6,8,17H,4-5,7H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyMBJBRWOIVJKQKA-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.92
Rot. Bonds3

About 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid

5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 61465254) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
PubChem CID61465254
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
SMILESCN1CCC(NC(=O)Nc2ccc(O)cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O4/c1-16-5-4-8(7-16)14-13(20)15-11-3-2-9(17)6-10(11)12(18)19/h2-3,6,8,17H,4-5,7H2,1H3,(H,18,19)(H2,14,15,20)
InChIKeyMBJBRWOIVJKQKA-UHFFFAOYSA-N
XLogP0.92
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 61465498
5-methyl-2-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223094
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
4-bromo-3-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 107814051
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
5-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279157
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
CID 61405929
2-(cyclobutylcarbamoylamino)-5-methoxybenzoic acid
CID 115412235
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid (CID 61465254) is 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is CN1CCC(NC(=O)Nc2ccc(O)cc2C(=O)O)C1.
What is the InChIKey of 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is MBJBRWOIVJKQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16-5-4-8(7-16)14-13(20)15-11-3-2-9(17)6-10(11)12(18)19/h2-3,6,8,17H,4-5,7H2,1H3,(H,18,19)(H2,14,15,20).
What are the key properties of 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid?
5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 61465254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).