benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H23F2NO3 — CID 171947550

IUPACbenzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cccc(F)c1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO3/c24-20-8-4-7-16(22(20)25)13-21(27)17-11-18-9-10-19(12-17)26(18)23(28)29-14-15-5-2-1-3-6-15/h1-8,17-19H,9-14H2
InChIKeyLTUFMOYEGZDLBQ-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.66
Rot. Bonds5

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

benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171947550) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171947550
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Namebenzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(Cc1cccc(F)c1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO3/c24-20-8-4-7-16(22(20)25)13-21(27)17-11-18-9-10-19(12-17)26(18)23(28)29-14-15-5-2-1-3-6-15/h1-8,17-19H,9-14H2
InChIKeyLTUFMOYEGZDLBQ-UHFFFAOYSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 3-[2-(2,3-dimethylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947919
benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
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-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171947550) is benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(Cc1cccc(F)c1F)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LTUFMOYEGZDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c24-20-8-4-7-16(22(20)25)13-21(27)17-11-18-9-10-19(12-17)26(18)23(28)29-14-15-5-2-1-3-6-15/h1-8,17-19H,9-14H2.
What are the key properties of benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 4.66, 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-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).