ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C9H12F3NO2 — CID 165490704

IUPACethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNC[C@]1(C(F)(F)F)C2
InChIInChI=1S/C9H12F3NO2/c1-2-15-6(14)7-3-8(7,5-13-4-7)9(10,11)12/h13H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyBGWFCUMNIIQALH-HTQZYQBOSA-N
MW223.19 g/mol
LogP1.09
Rot. Bonds2

About ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 165490704) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID165490704
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Nameethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12CNC[C@]1(C(F)(F)F)C2
InChIInChI=1S/C9H12F3NO2/c1-2-15-6(14)7-3-8(7,5-13-4-7)9(10,11)12/h13H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyBGWFCUMNIIQALH-HTQZYQBOSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124321
ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840521
N-[[(1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]propanamide
CID 138011835
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
ethyl 5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate
CID 119032134
ethyl 4-(difluoromethyl)piperidine-4-carboxylate
CID 135383160
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl 2-(2-azaspiro[3.3]heptan-6-yl)acetate;2,2,2-trifluoroacetic acid
CID 166604463
ethyl 5-fluoro-2-oxa-7-azaspiro[3.4]octane-5-carboxylate;hydrochloride
CID 119032133
ethyl 4-butylpiperidine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 18318111
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 165490704) is ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@@]12CNC[C@]1(C(F)(F)F)C2.
What is the InChIKey of ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is BGWFCUMNIIQALH-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-2-15-6(14)7-3-8(7,5-13-4-7)9(10,11)12/h13H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 223.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 165490704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).