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

C22H23F2NO5 — CID 171954733

IUPACbenzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccccc1OC(F)F)C2
InChIInChI=1S/C22H23F2NO5/c23-20(24)30-19-9-5-4-8-18(19)22(27)10-16-13-28-14-17(11-22)25(16)21(26)29-12-15-6-2-1-3-7-15/h1-9,16-17,20,27H,10-14H2
InChIKeyVTIGAQAIHJOHDK-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.68
Rot. Bonds5

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

benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954733) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954733
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Namebenzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccccc1OC(F)F)C2
InChIInChI=1S/C22H23F2NO5/c23-20(24)30-19-9-5-4-8-18(19)22(27)10-16-13-28-14-17(11-22)25(16)21(26)29-12-15-6-2-1-3-7-15/h1-9,16-17,20,27H,10-14H2
InChIKeyVTIGAQAIHJOHDK-UHFFFAOYSA-N
XLogP3.68
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7-[2-(difluoromethoxy)-4-fluorophenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963458
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 7-hydroxy-7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954385
benzyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961384
benzyl 7-hydroxy-7-(4-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961359
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954733) is benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccccc1OC(F)F)C2.
What is the InChIKey of benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VTIGAQAIHJOHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO5/c23-20(24)30-19-9-5-4-8-18(19)22(27)10-16-13-28-14-17(11-22)25(16)21(26)29-12-15-6-2-1-3-7-15/h1-9,16-17,20,27H,10-14H2.
What are the key properties of benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[2-(difluoromethoxy)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 3.68, 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)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).