tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H31NO3 — CID 171959646

IUPACtert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-21-13-14-22(26)17-25(28,16-21)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3
InChIKeyUYSSUCQXGIIQDC-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959646) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959646
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-21-13-14-22(26)17-25(28,16-21)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3
InChIKeyUYSSUCQXGIIQDC-UHFFFAOYSA-N
XLogP5.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl 7-hydroxy-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963158
tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961718
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl (3aS,6aR)-6a-[(4-phenylphenyl)methyl]-2,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 25140532
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate
CID 141314237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959646) is tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UYSSUCQXGIIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-21-13-14-22(26)17-25(28,16-21)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,21-22,28H,13-17H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 5.19, 3 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-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).