ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C10H14F3NO2 — CID 134820996

IUPACethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(CC(F)(F)F)CC21
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)8-6-3-14(4-7(6)8)5-10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyZJPDXAWJKWFUEJ-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.29
Rot. Bonds3

About ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 134820996) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID134820996
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Nameethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(CC(F)(F)F)CC21
InChIInChI=1S/C10H14F3NO2/c1-2-16-9(15)8-6-3-14(4-7(6)8)5-10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyZJPDXAWJKWFUEJ-UHFFFAOYSA-N
XLogP1.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl 1-(2,2,2-trifluoroethyl)piperidine-2-carboxylate
CID 115280563
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
CID 78964972
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
methyl 3-(2-aminoethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071449
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl 4-oxo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]butanoate
CID 61244678
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 1-(3,3,3-trifluoropropyl)piperidine-4-carboxylate
CID 59334005
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 134820996) is ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CN(CC(F)(F)F)CC21.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is ZJPDXAWJKWFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-2-16-9(15)8-6-3-14(4-7(6)8)5-10(11,12)13/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 134820996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).