benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C21H27NO3 — CID 171970930

IUPACbenzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(C3CCCCC3)CC1COC2
InChIInChI=1S/C21H27NO3/c23-21(25-13-16-7-3-1-4-8-16)22-19-11-18(12-20(22)15-24-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11,17,19-20H,2,5-6,9-10,12-15H2
InChIKeyQIGZBYNLGFHHDJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.30
Rot. Bonds3

About benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970930) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970930
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namebenzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(C3CCCCC3)CC1COC2
InChIInChI=1S/C21H27NO3/c23-21(25-13-16-7-3-1-4-8-16)22-19-11-18(12-20(22)15-24-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11,17,19-20H,2,5-6,9-10,12-15H2
InChIKeyQIGZBYNLGFHHDJ-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973414
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-[(3,5-dimethoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967447
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969037
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967558
benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969068
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909

Frequently Asked Questions

What is the IUPAC name of benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970930) is benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(C3CCCCC3)CC1COC2.
What is the InChIKey of benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is QIGZBYNLGFHHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-21(25-13-16-7-3-1-4-8-16)22-19-11-18(12-20(22)15-24-14-19)17-9-5-2-6-10-17/h1,3-4,7-8,11,17,19-20H,2,5-6,9-10,12-15H2.
What are the key properties of benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).