benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H23F2NO5 — CID 171954808

IUPACbenzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(F)c1F
InChIInChI=1S/C22H23F2NO5/c1-28-19-8-15(7-18(23)20(19)24)22(27)9-16-12-29-13-17(10-22)25(16)21(26)30-11-14-5-3-2-4-6-14/h2-8,16-17,27H,9-13H2,1H3
InChIKeyRCFVRLMUTBMZTK-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.36
Rot. Bonds4

About benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954808) has the molecular formula C22H23F2NO5 and a molecular weight of 419.42 g/mol. Its IUPAC name is benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954808
Molecular FormulaC22H23F2NO5
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Namebenzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(F)c1F
InChIInChI=1S/C22H23F2NO5/c1-28-19-8-15(7-18(23)20(19)24)22(27)9-16-12-29-13-17(10-22)25(16)21(26)30-11-14-5-3-2-4-6-14/h2-8,16-17,27H,9-13H2,1H3
InChIKeyRCFVRLMUTBMZTK-UHFFFAOYSA-N
XLogP3.36
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
9H-fluoren-9-ylmethyl 3-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787
benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954361
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954808) is benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc(F)c1F.
What is the InChIKey of benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RCFVRLMUTBMZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO5/c1-28-19-8-15(7-18(23)20(19)24)22(27)9-16-12-29-13-17(10-22)25(16)21(26)30-11-14-5-3-2-4-6-14/h2-8,16-17,27H,9-13H2,1H3.
What are the key properties of benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).