methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate

C13H21F2NO3 — CID 82007452

IUPACmethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1
InChIInChI=1S/C13H21F2NO3/c1-18-12(17)13(16-9-4-5-9)6-2-3-10(7-13)19-8-11(14)15/h9-11,16H,2-8H2,1H3
InChIKeyIJPWIRCWOFYDJA-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.87
Rot. Bonds6

About methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate

methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 82007452) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
PubChem CID82007452
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Namemethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1
InChIInChI=1S/C13H21F2NO3/c1-18-12(17)13(16-9-4-5-9)6-2-3-10(7-13)19-8-11(14)15/h9-11,16H,2-8H2,1H3
InChIKeyIJPWIRCWOFYDJA-UHFFFAOYSA-N
XLogP1.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
CID 82006581
methyl 3-(cyclopentylmethoxy)-1-(cyclopropylamino)cyclohexane-1-carboxylate
CID 79635570
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
3-(2,2-difluoroethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 82005503
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
methyl 1-(cyclopropylamino)-3-heptoxycyclopentane-1-carboxylate
CID 79646967
methyl 1-(cyclopropylamino)-3-[1-methoxypropan-2-yl(methyl)amino]cyclohexane-1-carboxylate
CID 79626176
methyl 1-(methylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylate
CID 79637171
methyl 1-(cyclopropylamino)-3-[ethyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636681
methyl 1-(cyclopropylamino)-3-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
CID 79648507
1-(cyclopropylamino)-3-(cyclopropylmethoxy)cyclohexane-1-carboxylic acid
CID 79637177
methyl 1-(cyclopropylamino)-3-(2-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 79648737

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (CID 82007452) is methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is COC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1.
What is the InChIKey of methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is IJPWIRCWOFYDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-18-12(17)13(16-9-4-5-9)6-2-3-10(7-13)19-8-11(14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 82007452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).