benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H28FNO4 — CID 171940882

IUPACbenzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H28FNO4/c1-30-23-11-18(10-20(26)15-23)12-24(28)19-13-21-8-5-9-22(14-19)27(21)25(29)31-16-17-6-3-2-4-7-17/h2-4,6-7,10-11,15,19,21-22H,5,8-9,12-14,16H2,1H3
InChIKeyVDFPYRVGACLKEA-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.92
Rot. Bonds6

About benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940882) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940882
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Namebenzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H28FNO4/c1-30-23-11-18(10-20(26)15-23)12-24(28)19-13-21-8-5-9-22(14-19)27(21)25(29)31-16-17-6-3-2-4-7-17/h2-4,6-7,10-11,15,19,21-22H,5,8-9,12-14,16H2,1H3
InChIKeyVDFPYRVGACLKEA-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949323
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940882) is benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(F)cc(CC(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VDFPYRVGACLKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-30-23-11-18(10-20(26)15-23)12-24(28)19-13-21-8-5-9-22(14-19)27(21)25(29)31-16-17-6-3-2-4-7-17/h2-4,6-7,10-11,15,19,21-22H,5,8-9,12-14,16H2,1H3.
What are the key properties of benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 425.50 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).