benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H25F2NO3 — CID 171961789

IUPACbenzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C23H25F2NO3/c24-18-10-9-17(21(25)11-18)12-23(28)13-19-7-4-8-20(14-23)26(19)22(27)29-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19-20,28H,4,7-8,12-15H2
InChIKeyBVGHZFMFNABFGG-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.59
Rot. Bonds4

About benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961789) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961789
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Namebenzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C23H25F2NO3/c24-18-10-9-17(21(25)11-18)12-23(28)13-19-7-4-8-20(14-23)26(19)22(27)29-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19-20,28H,4,7-8,12-15H2
InChIKeyBVGHZFMFNABFGG-UHFFFAOYSA-N
XLogP4.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
benzyl 3-hydroxy-3-[(2,3,4-trifluorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955677
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 7-hydroxy-7-[(2,4,5-trifluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955622
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963275
benzyl 3-[2-(3-fluorophenyl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962419
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954052

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961789) is benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1ccc(F)cc1F)C2.
What is the InChIKey of benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BVGHZFMFNABFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c24-18-10-9-17(21(25)11-18)12-23(28)13-19-7-4-8-20(14-23)26(19)22(27)29-15-16-5-2-1-3-6-16/h1-3,5-6,9-11,19-20,28H,4,7-8,12-15H2.
What are the key properties of benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).