benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H27F2NO4 — CID 171963275

IUPACbenzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1cccc(OC(F)F)c1)C2
InChIInChI=1S/C24H27F2NO4/c25-22(26)31-21-11-4-8-18(12-21)13-24(29)14-19-9-5-10-20(15-24)27(19)23(28)30-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-20,22,29H,5,9-10,13-16H2
InChIKeyHGWKFUBAZNAUGB-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.92
Rot. Bonds6

About benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963275) has the molecular formula C24H27F2NO4 and a molecular weight of 431.48 g/mol. Its IUPAC name is benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963275
Molecular FormulaC24H27F2NO4
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Namebenzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1cccc(OC(F)F)c1)C2
InChIInChI=1S/C24H27F2NO4/c25-22(26)31-21-11-4-8-18(12-21)13-24(29)14-19-9-5-10-20(15-24)27(19)23(28)30-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-20,22,29H,5,9-10,13-16H2
InChIKeyHGWKFUBAZNAUGB-UHFFFAOYSA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
benzyl 3-[(2,4-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961789
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-hydroxy-3-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
benzyl 3-hydroxy-3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952862
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
3-[[3-(difluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171963260

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963275) is benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(Cc1cccc(OC(F)F)c1)C2.
What is the InChIKey of benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HGWKFUBAZNAUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO4/c25-22(26)31-21-11-4-8-18(12-21)13-24(29)14-19-9-5-10-20(15-24)27(19)23(28)30-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-20,22,29H,5,9-10,13-16H2.
What are the key properties of benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 431.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).