benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H21F2NO3 — CID 171944290

IUPACbenzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccc(F)c(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F2NO3/c23-19-9-6-15(12-20(19)24)21(26)16-10-17-7-8-18(11-16)25(17)22(27)28-13-14-4-2-1-3-5-14/h1-6,9,12,16-18H,7-8,10-11,13H2
InChIKeyXJQSMJFSNDROBS-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.73
Rot. Bonds4

About benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171944290) has the molecular formula C22H21F2NO3 and a molecular weight of 385.41 g/mol. Its IUPAC name is benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171944290
Molecular FormulaC22H21F2NO3
Molecular Weight385.41 g/mol
Exact Mass385.15
IUPAC Namebenzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1ccc(F)c(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H21F2NO3/c23-19-9-6-15(12-20(19)24)21(26)16-10-17-7-8-18(11-16)25(17)22(27)28-13-14-4-2-1-3-5-14/h1-6,9,12,16-18H,7-8,10-11,13H2
InChIKeyXJQSMJFSNDROBS-UHFFFAOYSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 7-[4-(difluoromethyl)-3-fluorobenzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941434
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943099
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171944290) is benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1ccc(F)c(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XJQSMJFSNDROBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO3/c23-19-9-6-15(12-20(19)24)21(26)16-10-17-7-8-18(11-16)25(17)22(27)28-13-14-4-2-1-3-5-14/h1-6,9,12,16-18H,7-8,10-11,13H2.
What are the key properties of benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 385.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171944290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).