benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H27NO4 — CID 171957377

IUPACbenzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H27NO4/c1-30-24-14-13-23(21-9-5-6-10-22(21)24)26(29)15-19-11-12-20(16-26)27(19)25(28)31-17-18-7-3-2-4-8-18/h2-10,13-14,19-20,29H,11-12,15-17H2,1H3
InChIKeyAOLPBNGWKFYAHF-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.00
Rot. Bonds4

About benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171957377) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171957377
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namebenzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H27NO4/c1-30-24-14-13-23(21-9-5-6-10-22(21)24)26(29)15-19-11-12-20(16-26)27(19)25(28)31-17-18-7-3-2-4-8-18/h2-10,13-14,19-20,29H,11-12,15-17H2,1H3
InChIKeyAOLPBNGWKFYAHF-UHFFFAOYSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
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-hydroxy-3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963537
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171957377) is benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AOLPBNGWKFYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-24-14-13-23(21-9-5-6-10-22(21)24)26(29)15-19-11-12-20(16-26)27(19)25(28)31-17-18-7-3-2-4-8-18/h2-10,13-14,19-20,29H,11-12,15-17H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.00, 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-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171957377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).