benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H28FNO3 — CID 171948052

IUPACbenzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C25H28FNO3/c1-17-10-11-19(12-23(17)26)13-24(28)20-14-21-8-5-9-22(15-20)27(21)25(29)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-12,20-22H,5,8-9,13-16H2,1H3
InChIKeyVEQOFYINQQRVCX-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.22
Rot. Bonds5

About benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948052) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948052
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Namebenzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C25H28FNO3/c1-17-10-11-19(12-23(17)26)13-24(28)20-14-21-8-5-9-22(15-20)27(21)25(29)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-12,20-22H,5,8-9,13-16H2,1H3
InChIKeyVEQOFYINQQRVCX-UHFFFAOYSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947594
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948052) is benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VEQOFYINQQRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-17-10-11-19(12-23(17)26)13-24(28)20-14-21-8-5-9-22(15-20)27(21)25(29)30-16-18-6-3-2-4-7-18/h2-4,6-7,10-12,20-22H,5,8-9,13-16H2,1H3.
What are the key properties of benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).