tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28FNO3 — CID 171948212

IUPACtert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCc1ccccc1F)C2
InChIInChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-16-9-10-17(23)13-15(12-16)19(24)11-8-14-6-4-5-7-18(14)22/h4-7,15-17H,8-13H2,1-3H3
InChIKeyUWHQBVPEOWCSCT-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948212) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948212
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nametert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCc1ccccc1F)C2
InChIInChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-16-9-10-17(23)13-15(12-16)19(24)11-8-14-6-4-5-7-18(14)22/h4-7,15-17H,8-13H2,1-3H3
InChIKeyUWHQBVPEOWCSCT-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl 3-[3-(2-methoxyphenoxy)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949361
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
1-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl 3-(4-fluoronaphthalene-1-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948212) is tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCc1ccccc1F)C2.
What is the InChIKey of tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UWHQBVPEOWCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-21(2,3)26-20(25)23-16-9-10-17(23)13-15(12-16)19(24)11-8-14-6-4-5-7-18(14)22/h4-7,15-17H,8-13H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).