tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H24F3NO4 — CID 171941383

IUPACtert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1cc(F)c(F)c(F)c1)C2
InChIInChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-13-7-12(8-14(24)10-27-9-13)17(25)6-11-4-15(21)18(23)16(22)5-11/h4-5,12-14H,6-10H2,1-3H3
InChIKeyJBNCIZKZMPFIOB-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941383) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941383
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1cc(F)c(F)c(F)c1)C2
InChIInChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-13-7-12(8-14(24)10-27-9-13)17(25)6-11-4-15(21)18(23)16(22)5-11/h4-5,12-14H,6-10H2,1-3H3
InChIKeyJBNCIZKZMPFIOB-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[2-(3-fluoro-4-methoxyphenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940865
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 7-[2-(4-cyanophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946431
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940855
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl 7-(5-phenylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941284
tert-butyl 7-(2-fluoro-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941383) is tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)Cc1cc(F)c(F)c(F)c1)C2.
What is the InChIKey of tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is JBNCIZKZMPFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-13-7-12(8-14(24)10-27-9-13)17(25)6-11-4-15(21)18(23)16(22)5-11/h4-5,12-14H,6-10H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).