[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C19H25F2NO5 — CID 7712143

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OC(F)F
InChIInChI=1S/C19H25F2NO5/c1-3-25-16-10-13(8-9-15(16)27-19(20)21)18(24)26-11-17(23)22-14-7-5-4-6-12(14)2/h8-10,12,14,19H,3-7,11H2,1-2H3,(H,22,23)/t12-,14+/m0/s1
InChIKeyQKHWHDJHASATQR-GXTWGEPZSA-N
MW385.41 g/mol
LogP3.54
Rot. Bonds8

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 7712143) has the molecular formula C19H25F2NO5 and a molecular weight of 385.41 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID7712143
Molecular FormulaC19H25F2NO5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OC(F)F
InChIInChI=1S/C19H25F2NO5/c1-3-25-16-10-13(8-9-15(16)27-19(20)21)18(24)26-11-17(23)22-14-7-5-4-6-12(14)2/h8-10,12,14,19H,3-7,11H2,1-2H3,(H,22,23)/t12-,14+/m0/s1
InChIKeyQKHWHDJHASATQR-GXTWGEPZSA-N
XLogP3.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate 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-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2551173
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388576
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712134
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 11908007
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991607
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 42966109
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194526
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 7712143) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OC(F)F.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is QKHWHDJHASATQR-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H25F2NO5/c1-3-25-16-10-13(8-9-15(16)27-19(20)21)18(24)26-11-17(23)22-14-7-5-4-6-12(14)2/h8-10,12,14,19H,3-7,11H2,1-2H3,(H,22,23)/t12-,14+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 385.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 7712143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).