tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H29NO3 — CID 171963112

IUPACtert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1cccc3ccccc13)C2
InChIInChI=1S/C23H29NO3/c1-22(2,3)27-21(25)24-18-11-12-19(24)15-23(26,14-18)13-17-9-6-8-16-7-4-5-10-20(16)17/h4-10,18-19,26H,11-15H2,1-3H3
InChIKeyFCWYVQCZOZIANN-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171963112) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171963112
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nametert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1cccc3ccccc13)C2
InChIInChI=1S/C23H29NO3/c1-22(2,3)27-21(25)24-18-11-12-19(24)15-23(26,14-18)13-17-9-6-8-16-7-4-5-10-20(16)17/h4-10,18-19,26H,11-15H2,1-3H3
InChIKeyFCWYVQCZOZIANN-UHFFFAOYSA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 7-[(2,3-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962118
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955338
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956051
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171963112) is tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1cccc3ccccc13)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FCWYVQCZOZIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-22(2,3)27-21(25)24-18-11-12-19(24)15-23(26,14-18)13-17-9-6-8-16-7-4-5-10-20(16)17/h4-10,18-19,26H,11-15H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171963112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).