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

C14H23F2NO3 — CID 82006581

IUPACethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1
InChIInChI=1S/C14H23F2NO3/c1-2-19-13(18)14(17-10-5-6-10)7-3-4-11(8-14)20-9-12(15)16/h10-12,17H,2-9H2,1H3
InChIKeyOKONHYFDLKIVLD-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.26
Rot. Bonds7

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

ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 82006581) has the molecular formula C14H23F2NO3 and a molecular weight of 291.34 g/mol. Its IUPAC name is ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
PubChem CID82006581
Molecular FormulaC14H23F2NO3
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Nameethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1
InChIInChI=1S/C14H23F2NO3/c1-2-19-13(18)14(17-10-5-6-10)7-3-4-11(8-14)20-9-12(15)16/h10-12,17H,2-9H2,1H3
InChIKeyOKONHYFDLKIVLD-UHFFFAOYSA-N
XLogP2.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate
CID 82007452
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
3-(2,2-difluoroethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 82005503
ethyl 1-(cyclopropylamino)-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylate
CID 79636428
ethyl 1-(cyclopropylamino)-3-(1-ethoxypropan-2-yloxy)cyclopentane-1-carboxylate
CID 103489908
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
methyl 3-(cyclopentylmethoxy)-1-(cyclopropylamino)cyclohexane-1-carboxylate
CID 79635570
ethyl 3-(2-methylpentoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 103284950

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate (CID 82006581) is ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is CCOC(=O)C1(NC2CC2)CCCC(OCC(F)F)C1.
What is the InChIKey of ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is OKONHYFDLKIVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3/c1-2-19-13(18)14(17-10-5-6-10)7-3-4-11(8-14)20-9-12(15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate?
ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 291.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylamino)-3-(2,2-difluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 82006581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).