methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate

C15H19NO5 — CID 114345140

IUPACmethyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H19NO5/c1-21-15(20)9-5-7-10(8-6-9)16-14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8H2,1H3,(H,16,19)
InChIKeyAUOOJRXEZJTKCF-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.56
Rot. Bonds3

About methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate

methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 114345140) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID114345140
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C15H19NO5/c1-21-15(20)9-5-7-10(8-6-9)16-14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8H2,1H3,(H,16,19)
InChIKeyAUOOJRXEZJTKCF-UHFFFAOYSA-N
XLogP1.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2,3-dihydroxy-N-(4-hydroxycyclohexyl)benzamide
CID 104966719
2,3-dihydroxy-N-[4-(propylamino)cyclohexyl]benzamide
CID 114343472
methyl 4-[(2-fluoro-6-hydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 104917472
methyl 4-[(4-hydroxy-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103865460
2,3-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 114344117
methyl 4-[(2-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617262
methyl 4-[(2-methoxypyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617208
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
methyl 4-[(2-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 103581955
N-cyclopropyl-2-hydroxy-3-iodobenzamide
CID 57086606
methyl 4-[(2-bromofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106855282
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate (CID 114345140) is methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is AUOOJRXEZJTKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-21-15(20)9-5-7-10(8-6-9)16-14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8H2,1H3,(H,16,19).
What are the key properties of methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate?
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 114345140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).