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

C22H30FNO4 — CID 171940855

IUPACtert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C22H30FNO4/c1-22(2,3)28-21(26)24-16-6-5-7-17(24)13-15(12-16)19(25)11-14-8-9-20(27-4)18(23)10-14/h8-10,15-17H,5-7,11-13H2,1-4H3
InChIKeyKZZRPKMLBWLOOY-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.51
Rot. Bonds4

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

tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940855) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940855
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Nametert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C22H30FNO4/c1-22(2,3)28-21(26)24-16-6-5-7-17(24)13-15(12-16)19(25)11-14-8-9-20(27-4)18(23)10-14/h8-10,15-17H,5-7,11-13H2,1-4H3
InChIKeyKZZRPKMLBWLOOY-UHFFFAOYSA-N
XLogP4.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
tert-butyl 3-[2-(4-tert-butylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949722
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849
tert-butyl 7-[2-(3,4,5-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941383
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
tert-butyl 3-[2-(4-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940855) is tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KZZRPKMLBWLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-22(2,3)28-21(26)24-16-6-5-7-17(24)13-15(12-16)19(25)11-14-8-9-20(27-4)18(23)10-14/h8-10,15-17H,5-7,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-fluoro-4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).