8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

C29H38N2O2 — CID 159859403

IUPAC8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2Cc1ccccc1.O=C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H21NO.C14H17NO/c1-15(17)9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12;16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h2-6,13-14,17H,7-11H2,1H3;1-5,12-13H,6-10H2
InChIKeyNQYCDJIWBIRQDO-UHFFFAOYSA-N
MW446.64 g/mol
LogP4.95
Rot. Bonds4

About 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol

8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 159859403) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID159859403
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESCC1(O)CC2CCC(C1)N2Cc1ccccc1.O=C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H21NO.C14H17NO/c1-15(17)9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12;16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h2-6,13-14,17H,7-11H2,1H3;1-5,12-13H,6-10H2
InChIKeyNQYCDJIWBIRQDO-UHFFFAOYSA-N
XLogP4.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

8-benzyl-3-propan-2-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 83825755
N-(8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 59134547
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
CID 69152557
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
8-benzyl-3-[(2,6-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171962124
8-benzyl-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952151
(3-amino-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methanol
CID 82665053
8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 55106469
8-[(4-propan-2-ylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740494
8-benzyl-3-(3-phenylpropyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962172
8-benzyl-3-decyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171955895
8-benzyl-3-octyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959524

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol (CID 159859403) is 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is CC1(O)CC2CCC(C1)N2Cc1ccccc1.O=C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is NQYCDJIWBIRQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C14H17NO/c1-15(17)9-13-7-8-14(10-15)16(13)11-12-5-3-2-4-6-12;16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h2-6,13-14,17H,7-11H2,1H3;1-5,12-13H,6-10H2.
What are the key properties of 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol?
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 446.64 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 159859403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).