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

C22H25NO3 — CID 171965013

IUPACbenzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-7-5-6-10-20(16)22(25)13-18-11-12-19(14-22)23(18)21(24)26-15-17-8-3-2-4-9-17/h2-10,18-19,25H,11-15H2,1H3
InChIKeyFWAIBMOMLQWZJQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.15
Rot. Bonds3

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

benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171965013) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171965013
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namebenzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H25NO3/c1-16-7-5-6-10-20(16)22(25)13-18-11-12-19(14-22)23(18)21(24)26-15-17-8-3-2-4-9-17/h2-10,18-19,25H,11-15H2,1H3
InChIKeyFWAIBMOMLQWZJQ-UHFFFAOYSA-N
XLogP4.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963737
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953745
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171965013) is benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccccc1C1(O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FWAIBMOMLQWZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-7-5-6-10-20(16)22(25)13-18-11-12-19(14-22)23(18)21(24)26-15-17-8-3-2-4-9-17/h2-10,18-19,25H,11-15H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171965013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).