9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C19H25NO — CID 171974375

IUPAC9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(CC2CCC2)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C19H25NO/c1-2-5-16(6-3-1)12-20-18-10-17(9-15-7-4-8-15)11-19(20)14-21-13-18/h1-3,5-6,10,15,18-19H,4,7-9,11-14H2
InChIKeyRXXUMEBVSULYCC-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.78
Rot. Bonds4

About 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171974375) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171974375
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC Name9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(CC2CCC2)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C19H25NO/c1-2-5-16(6-3-1)12-20-18-10-17(9-15-7-4-8-15)11-19(20)14-21-13-18/h1-3,5-6,10,15,18-19H,4,7-9,11-14H2
InChIKeyRXXUMEBVSULYCC-UHFFFAOYSA-N
XLogP3.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-7-[(2-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971473
9-benzyl-7-(2-methylprop-2-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975062
9-benzyl-7-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171968218
9-benzyl-7-[(2,6-dimethylphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971028
9-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969244
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970797
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-but-2-en-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171975060
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171974375) is 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is C1=C(CC2CCC2)CC2COCC1N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is RXXUMEBVSULYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-2-5-16(6-3-1)12-20-18-10-17(9-15-7-4-8-15)11-19(20)14-21-13-18/h1-3,5-6,10,15,18-19H,4,7-9,11-14H2.
What are the key properties of 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 283.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(cyclobutylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171974375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).