benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H24N2O3 — CID 171943758

IUPACbenzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c25-15-18-8-4-9-19(12-18)23(27)20-13-21-10-5-11-22(14-20)26(21)24(28)29-16-17-6-2-1-3-7-17/h1-4,6-9,12,20-22H,5,10-11,13-14,16H2
InChIKeyDZTARZAECIXMFO-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.71
Rot. Bonds4

About benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943758) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943758
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Namebenzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H24N2O3/c25-15-18-8-4-9-19(12-18)23(27)20-13-21-10-5-11-22(14-20)26(21)24(28)29-16-17-6-2-1-3-7-17/h1-4,6-9,12,20-22H,5,10-11,13-14,16H2
InChIKeyDZTARZAECIXMFO-UHFFFAOYSA-N
XLogP4.71
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-[4-cyano-2-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942510
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
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 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939113

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943758) is benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#Cc1cccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DZTARZAECIXMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c25-15-18-8-4-9-19(12-18)23(27)20-13-21-10-5-11-22(14-20)26(21)24(28)29-16-17-6-2-1-3-7-17/h1-4,6-9,12,20-22H,5,10-11,13-14,16H2.
What are the key properties of benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).