3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid

C15H19NO5 — CID 67701088

IUPAC3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid
SMILESCOc1c(OC(=O)C2CCC(N)CC2)cccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-20-13-11(14(17)18)3-2-4-12(13)21-15(19)9-5-7-10(16)8-6-9/h2-4,9-10H,5-8,16H2,1H3,(H,17,18)
InChIKeyPHTMYTGJTAPLSM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid

3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid (PubChem CID 67701088) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid
PubChem CID67701088
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid
SMILESCOc1c(OC(=O)C2CCC(N)CC2)cccc1C(=O)O
InChIInChI=1S/C15H19NO5/c1-20-13-11(14(17)18)3-2-4-12(13)21-15(19)9-5-7-10(16)8-6-9/h2-4,9-10H,5-8,16H2,1H3,(H,17,18)
InChIKeyPHTMYTGJTAPLSM-UHFFFAOYSA-N
XLogP1.82
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic 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

2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
3-cyclopropyl-2-methoxybenzoic acid
CID 69106312
[4-(4-hydroxycyclohexanecarbonyl)oxyphenyl] 4-aminocyclohexane-1-carboxylate
CID 163578474
3-amino-2-methoxybenzoic acid
CID 19849158
2-(2-hydroxypropanoyloxy)-3-methoxybenzoic acid
CID 117054066
2-methoxy-3-(oxan-3-yloxy)benzoic acid
CID 115005205
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
3-butoxy-2-methoxybenzoic acid
CID 82161610
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid?
The IUPAC name of 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid (CID 67701088) is 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid.
What is the SMILES notation for 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid?
The canonical SMILES for 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid is COc1c(OC(=O)C2CCC(N)CC2)cccc1C(=O)O.
What is the InChIKey of 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid?
The InChIKey is PHTMYTGJTAPLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-20-13-11(14(17)18)3-2-4-12(13)21-15(19)9-5-7-10(16)8-6-9/h2-4,9-10H,5-8,16H2,1H3,(H,17,18).
What are the key properties of 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid?
3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexanecarbonyl)oxy-2-methoxybenzoic acid is sourced from PubChem (CID 67701088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).