benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H27NO4 — CID 171938643

IUPACbenzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-15(2)8-9-20(23)17-10-18-13-25-14-19(11-17)22(18)21(24)26-12-16-6-4-3-5-7-16/h3-8,17-19H,9-14H2,1-2H3
InChIKeyWPEUAGAOYNFYNP-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.73
Rot. Bonds5

About benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938643) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171938643
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namebenzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H27NO4/c1-15(2)8-9-20(23)17-10-18-13-25-14-19(11-17)22(18)21(24)26-12-16-6-4-3-5-7-16/h3-8,17-19H,9-14H2,1-2H3
InChIKeyWPEUAGAOYNFYNP-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949933
benzyl 7-(2-pyridin-2-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945187
benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950058
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 7-hydroxy-7-(3-methylbut-2-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952871

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938643) is benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WPEUAGAOYNFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15(2)8-9-20(23)17-10-18-13-25-14-19(11-17)22(18)21(24)26-12-16-6-4-3-5-7-16/h3-8,17-19H,9-14H2,1-2H3.
What are the key properties of benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).