benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H24FNO4 — CID 171961612

IUPACbenzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C22H24FNO4/c1-27-20-10-7-16(11-19(20)23)22(26)12-17-8-9-18(13-22)24(17)21(25)28-14-15-5-3-2-4-6-15/h2-7,10-11,17-18,26H,8-9,12-14H2,1H3
InChIKeyYWWVDXPYWAFWNB-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.99
Rot. Bonds4

About benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171961612) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171961612
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Namebenzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C22H24FNO4/c1-27-20-10-7-16(11-19(20)23)22(26)12-17-8-9-18(13-22)24(17)21(25)28-14-15-5-3-2-4-6-15/h2-7,10-11,17-18,26H,8-9,12-14H2,1H3
InChIKeyYWWVDXPYWAFWNB-UHFFFAOYSA-N
XLogP3.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954808
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171961612) is benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YWWVDXPYWAFWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-27-20-10-7-16(11-19(20)23)22(26)12-17-8-9-18(13-22)24(17)21(25)28-14-15-5-3-2-4-6-15/h2-7,10-11,17-18,26H,8-9,12-14H2,1H3.
What are the key properties of benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171961612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).