[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

C16H18Cl3NO3 — CID 2385493

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl3NO3/c1-9-4-2-3-5-12(9)20-13(21)8-23-16(22)14-10(17)6-7-11(18)15(14)19/h6-7,9,12H,2-5,8H2,1H3,(H,20,21)/t9-,12+/m0/s1
InChIKeyCQZBRCYLAAYRAE-JOYOIKCWSA-N
MW378.68 g/mol
LogP4.50
Rot. Bonds4

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 2385493) has the molecular formula C16H18Cl3NO3 and a molecular weight of 378.68 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID2385493
Molecular FormulaC16H18Cl3NO3
Molecular Weight378.68 g/mol
Exact Mass377.04
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl3NO3/c1-9-4-2-3-5-12(9)20-13(21)8-23-16(22)14-10(17)6-7-11(18)15(14)19/h6-7,9,12H,2-5,8H2,1H3,(H,20,21)/t9-,12+/m0/s1
InChIKeyCQZBRCYLAAYRAE-JOYOIKCWSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate 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-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 5149215
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351701
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
2-(2,3-dichlorophenoxy)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7787741
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 2602823
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 2385493) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is CQZBRCYLAAYRAE-JOYOIKCWSA-N. The full InChI is InChI=1S/C16H18Cl3NO3/c1-9-4-2-3-5-12(9)20-13(21)8-23-16(22)14-10(17)6-7-11(18)15(14)19/h6-7,9,12H,2-5,8H2,1H3,(H,20,21)/t9-,12+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 378.68 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2385493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).