benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H27NO4 — CID 171961217

IUPACbenzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C)cc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO4/c1-16-10-18(12-21(11-16)27-2)23(26)13-19-8-9-20(14-23)24(19)22(25)28-15-17-6-4-3-5-7-17/h3-7,10-12,19-20,26H,8-9,13-15H2,1-2H3
InChIKeyQKGRFEMZRSACNH-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.15
Rot. Bonds4

About benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171961217) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171961217
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namebenzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(C)cc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H27NO4/c1-16-10-18(12-21(11-16)27-2)23(26)13-19-8-9-20(14-23)24(19)22(25)28-15-17-6-4-3-5-7-17/h3-7,10-12,19-20,26H,8-9,13-15H2,1-2H3
InChIKeyQKGRFEMZRSACNH-UHFFFAOYSA-N
XLogP4.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171961217) is benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cc(C)cc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QKGRFEMZRSACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-10-18(12-21(11-16)27-2)23(26)13-19-8-9-20(14-23)24(19)22(25)28-15-17-6-4-3-5-7-17/h3-7,10-12,19-20,26H,8-9,13-15H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(3-methoxy-5-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171961217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).