benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H24FNO3 — CID 171959258

IUPACbenzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(F)ccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-15-11-17(23)7-10-20(15)22(26)12-18-8-9-19(13-22)24(18)21(25)27-14-16-5-3-2-4-6-16/h2-7,10-11,18-19,26H,8-9,12-14H2,1H3
InChIKeyDSWPKPMLSCHDDJ-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.29
Rot. Bonds3

About benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959258) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959258
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namebenzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(F)ccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-15-11-17(23)7-10-20(15)22(26)12-18-8-9-19(13-22)24(18)21(25)27-14-16-5-3-2-4-6-16/h2-7,10-11,18-19,26H,8-9,12-14H2,1H3
InChIKeyDSWPKPMLSCHDDJ-UHFFFAOYSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960281
benzyl 3-[4-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954216
benzyl 7-hydroxy-7-(4-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961359
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959258) is benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(F)ccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DSWPKPMLSCHDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-15-11-17(23)7-10-20(15)22(26)12-18-8-9-19(13-22)24(18)21(25)27-14-16-5-3-2-4-6-16/h2-7,10-11,18-19,26H,8-9,12-14H2,1H3.
What are the key properties of benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).