1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid

C14H17NO5 — CID 67604335

IUPAC1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO5/c16-10-5-4-9(8-11(10)17)12(18)15-14(13(19)20)6-2-1-3-7-14/h4-5,8,16-17H,1-3,6-7H2,(H,15,18)(H,19,20)
InChIKeyVENDDFYUYXNYQT-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.62
Rot. Bonds3

About 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid

1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 67604335) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID67604335
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H17NO5/c16-10-5-4-9(8-11(10)17)12(18)15-14(13(19)20)6-2-1-3-7-14/h4-5,8,16-17H,1-3,6-7H2,(H,15,18)(H,19,20)
InChIKeyVENDDFYUYXNYQT-UHFFFAOYSA-N
XLogP1.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107728192
1-[[4-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 45427620
1-[(3-fluoro-4-methoxybenzoyl)amino]cycloheptane-1-carboxylic acid
CID 120538673
1-[(4-cyanobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24705520
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[(2-methylpyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106752503
1-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013377
1-[[3-chloro-4-(2-chlorophenyl)benzoyl]amino]cycloheptane-1-carboxylic acid
CID 70661891
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
4-[(4-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 107675089
1-[(3-fluoro-4-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43351057
1-[(4-iodobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158516

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid (CID 67604335) is 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VENDDFYUYXNYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-10-5-4-9(8-11(10)17)12(18)15-14(13(19)20)6-2-1-3-7-14/h4-5,8,16-17H,1-3,6-7H2,(H,15,18)(H,19,20).
What are the key properties of 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid?
1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67604335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).