benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H25F2NO3 — CID 171941116

IUPACbenzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C24H25F2NO3/c1-15-7-8-17(23(26)22(15)25)13-21(28)18-11-19-9-10-20(12-18)27(19)24(29)30-14-16-5-3-2-4-6-16/h2-8,18-20H,9-14H2,1H3
InChIKeyQYNSSIGLFRPVPI-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.96
Rot. Bonds5

About benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941116) has the molecular formula C24H25F2NO3 and a molecular weight of 413.46 g/mol. Its IUPAC name is benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171941116
Molecular FormulaC24H25F2NO3
Molecular Weight413.46 g/mol
Exact Mass413.18
IUPAC Namebenzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C24H25F2NO3/c1-15-7-8-17(23(26)22(15)25)13-21(28)18-11-19-9-10-20(12-18)27(19)24(29)30-14-16-5-3-2-4-6-16/h2-8,18-20H,9-14H2,1H3
InChIKeyQYNSSIGLFRPVPI-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl 3-(2-methylbut-2-enoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938261

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941116) is benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F.
What is the InChIKey of benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QYNSSIGLFRPVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO3/c1-15-7-8-17(23(26)22(15)25)13-21(28)18-11-19-9-10-20(12-18)27(19)24(29)30-14-16-5-3-2-4-6-16/h2-8,18-20H,9-14H2,1H3.
What are the key properties of benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).