tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H28FNO3 — CID 171945103

IUPACtert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-17-5-4-6-18(23)13-15(12-17)19(24)11-14-7-9-16(22)10-8-14/h7-10,15,17-18H,4-6,11-13H2,1-3H3
InChIKeyFTKWYXXLNLGBBC-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945103) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945103
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nametert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-17-5-4-6-18(23)13-15(12-17)19(24)11-14-7-9-16(22)10-8-14/h7-10,15,17-18H,4-6,11-13H2,1-3H3
InChIKeyFTKWYXXLNLGBBC-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
1-Oxa-3,9-diazaspiro(5.5)undecan-2-one, 9-(3-(p-fluorobenzoyl)propyl)-5-methyl-
CID 108297
4-(4-Fluoro-benzoyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 7016484
Tert-butyl 4-benzoylpiperidine-1-carboxylate
CID 10827307
Tert-butyl 3-oxo-4-phenylpiperidine-1-carboxylate
CID 16227992
1-Boc-2-benzylpiperidin-4-one
CID 18319921
Tert-butyl 3-(4-fluorophenyl)-4-oxopiperidine-1-carboxylate
CID 23080116
tert-Butyl 4-oxo-3-phenylpiperidine-1-carboxylate
CID 23643714
Tert-butyl 4-(4-fluorophenyl)-3-oxopiperidine-1-carboxylate
CID 45073949
Tert-butyl 3-oxo-5-phenylpiperidine-1-carboxylate
CID 137945108
2-(4-Fluorophenyl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 51072676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945103) is tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(C(=O)Cc1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FTKWYXXLNLGBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-17-5-4-6-18(23)13-15(12-17)19(24)11-14-7-9-16(22)10-8-14/h7-10,15,17-18H,4-6,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 4.51, 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-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).