[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H21F2NO4 — CID 2551173

IUPAC[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyJZMYGYIJMXPKJP-BXUZGUMPSA-N
MW341.35 g/mol
LogP3.14
Rot. Bonds6

About [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2551173) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2551173
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESC[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyJZMYGYIJMXPKJP-BXUZGUMPSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603433
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609097

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2551173) is [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is JZMYGYIJMXPKJP-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21)/t11-,14-/m1/s1.
What are the key properties of [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 341.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2551173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).