benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H22F3NO5 — CID 171963458

IUPACbenzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc(F)cc1OC(F)F)C2
InChIInChI=1S/C22H22F3NO5/c23-15-6-7-18(19(8-15)31-20(24)25)22(28)9-16-12-29-13-17(10-22)26(16)21(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,20,28H,9-13H2
InChIKeyVKEPREOCEJEBAC-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.81
Rot. Bonds5

About benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963458) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963458
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Namebenzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc(F)cc1OC(F)F)C2
InChIInChI=1S/C22H22F3NO5/c23-15-6-7-18(19(8-15)31-20(24)25)22(28)9-16-12-29-13-17(10-22)26(16)21(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,20,28H,9-13H2
InChIKeyVKEPREOCEJEBAC-UHFFFAOYSA-N
XLogP3.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-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-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954733
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
benzyl 7-hydroxy-7-(4-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961359
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954808
benzyl 7-hydroxy-7-[(2,4,5-trifluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955622

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963458) is benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc(F)cc1OC(F)F)C2.
What is the InChIKey of benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VKEPREOCEJEBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5/c23-15-6-7-18(19(8-15)31-20(24)25)22(28)9-16-12-29-13-17(10-22)26(16)21(27)30-11-14-4-2-1-3-5-14/h1-8,16-17,20,28H,9-13H2.
What are the key properties of benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 437.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).