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

C15H19NO5 — CID 107728192

IUPAC1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H19NO5/c17-11-5-4-10(8-12(11)18)13(19)16-9-15(14(20)21)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9H2,(H,16,19)(H,20,21)
InChIKeyOZIWBEASJWIGKQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.86
Rot. Bonds4

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

1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107728192) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107728192
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H19NO5/c17-11-5-4-10(8-12(11)18)13(19)16-9-15(14(20)21)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9H2,(H,16,19)(H,20,21)
InChIKeyOZIWBEASJWIGKQ-UHFFFAOYSA-N
XLogP1.86
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.86
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'}

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Related Compounds

4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
1-[[(3-hydroxybenzoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443395
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
1-[[[4-(hydroxymethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115435645
1-[[(3-fluoro-4-methylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81368916
1-[[(3-bromo-4-fluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 103791307
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 67604335
1-[[[4-(aminomethyl)benzoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433634
1-[[(4-ethylbenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369298
1-[[(2-fluoropyridine-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 114037106

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 107728192) is 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OZIWBEASJWIGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c17-11-5-4-10(8-12(11)18)13(19)16-9-15(14(20)21)6-2-1-3-7-15/h4-5,8,17-18H,1-3,6-7,9H2,(H,16,19)(H,20,21).
What are the key properties of 1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(3,4-dihydroxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.86, 4 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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107728192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).