benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H25F2NO3 — CID 171947733

IUPACbenzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccccc1C(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25F2NO3/c25-23(26)21-12-5-4-11-20(21)22(28)17-13-18-9-6-10-19(14-17)27(18)24(29)30-15-16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19,23H,6,9-10,13-15H2
InChIKeyYDNHWBQUXFNPLG-UHFFFAOYSA-N
MW413.46 g/mol
LogP5.78
Rot. Bonds5

About benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947733) has the molecular formula C24H25F2NO3 and a molecular weight of 413.46 g/mol. Its IUPAC name is benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947733
Molecular FormulaC24H25F2NO3
Molecular Weight413.46 g/mol
Exact Mass413.18
IUPAC Namebenzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccccc1C(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25F2NO3/c25-23(26)21-12-5-4-11-20(21)22(28)17-13-18-9-6-10-19(14-17)27(18)24(29)30-15-16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19,23H,6,9-10,13-15H2
InChIKeyYDNHWBQUXFNPLG-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[4-fluoro-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949624
benzyl 3-[2-(trifluoromethyl)prop-2-enoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938078
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947733) is benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccccc1C(F)F)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YDNHWBQUXFNPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO3/c25-23(26)21-12-5-4-11-20(21)22(28)17-13-18-9-6-10-19(14-17)27(18)24(29)30-15-16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19,23H,6,9-10,13-15H2.
What are the key properties of benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).