ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate

C16H17F4NO3 — CID 25186063

IUPACethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2C(F)(F)F)N2CCC[C@H]1O2
InChIInChI=1S/C16H17F4NO3/c1-2-23-15(22)13-12-4-3-7-21(24-12)14(13)10-6-5-9(17)8-11(10)16(18,19)20/h5-6,8,12-14H,2-4,7H2,1H3/t12-,13+,14-/m1/s1
InChIKeyGACFYSADCZFPJH-HZSPNIEDSA-N
MW347.31 g/mol
LogP3.47
Rot. Bonds3

About ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate

ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 25186063) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID25186063
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Nameethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2C(F)(F)F)N2CCC[C@H]1O2
InChIInChI=1S/C16H17F4NO3/c1-2-23-15(22)13-12-4-3-7-21(24-12)14(13)10-6-5-9(17)8-11(10)16(18,19)20/h5-6,8,12-14H,2-4,7H2,1H3/t12-,13+,14-/m1/s1
InChIKeyGACFYSADCZFPJH-HZSPNIEDSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7S)-7-pyridin-3-yl-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate
CID 25185499
[4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174848374
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 5-[4-cyclobutyl-3-(trifluoromethyl)phenyl]pentanoate
CID 158160937

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate (CID 25186063) is ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2C(F)(F)F)N2CCC[C@H]1O2.
What is the InChIKey of ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is GACFYSADCZFPJH-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-2-23-15(22)13-12-4-3-7-21(24-12)14(13)10-6-5-9(17)8-11(10)16(18,19)20/h5-6,8,12-14H,2-4,7H2,1H3/t12-,13+,14-/m1/s1.
What are the key properties of ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate?
ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 347.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6R,7S)-7-[4-fluoro-2-(trifluoromethyl)phenyl]-8-oxa-1-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 25186063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).