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

C22H24FNO5 — CID 171961632

IUPACbenzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C22H24FNO5/c1-27-20-8-7-16(9-19(20)23)22(26)10-17-13-28-14-18(11-22)24(17)21(25)29-12-15-5-3-2-4-6-15/h2-9,17-18,26H,10-14H2,1H3
InChIKeyAWPUAAZVVVHUQD-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.22
Rot. Bonds4

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

benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961632) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961632
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namebenzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C22H24FNO5/c1-27-20-8-7-16(9-19(20)23)22(26)10-17-13-28-14-18(11-22)24(17)21(25)29-12-15-5-3-2-4-6-15/h2-9,17-18,26H,10-14H2,1H3
InChIKeyAWPUAAZVVVHUQD-UHFFFAOYSA-N
XLogP3.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 7-(3-fluoro-4-methoxyphenyl)-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 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954808
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
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 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956430
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954361

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961632) is benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AWPUAAZVVVHUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-20-8-7-16(9-19(20)23)22(26)10-17-13-28-14-18(11-22)24(17)21(25)29-12-15-5-3-2-4-6-15/h2-9,17-18,26H,10-14H2,1H3.
What are the key properties of benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).