tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H25F4NO3 — CID 171942947

IUPACtert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C21H25F4NO3/c1-20(2,3)29-19(28)26-14-5-6-15(26)11-13(10-14)18(27)9-12-4-7-17(22)16(8-12)21(23,24)25/h4,7-8,13-15H,5-6,9-11H2,1-3H3
InChIKeyDUFWOXGITMQCNH-UHFFFAOYSA-N
MW415.43 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171942947) has the molecular formula C21H25F4NO3 and a molecular weight of 415.43 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171942947
Molecular FormulaC21H25F4NO3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC Nametert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C21H25F4NO3/c1-20(2,3)29-19(28)26-14-5-6-15(26)11-13(10-14)18(27)9-12-4-7-17(22)16(8-12)21(23,24)25/h4,7-8,13-15H,5-6,9-11H2,1-3H3
InChIKeyDUFWOXGITMQCNH-UHFFFAOYSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171942947) is tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DUFWOXGITMQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO3/c1-20(2,3)29-19(28)26-14-5-6-15(26)11-13(10-14)18(27)9-12-4-7-17(22)16(8-12)21(23,24)25/h4,7-8,13-15H,5-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171942947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).