benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29NO6 — CID 171950058

IUPACbenzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H29NO6/c1-25-20(26-2)9-8-19(23)16-10-17-13-27-14-18(11-16)22(17)21(24)28-12-15-6-4-3-5-7-15/h3-7,16-18,20H,8-14H2,1-2H3
InChIKeyFQNKQIKJCPIBOK-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.77
Rot. Bonds8

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

benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171950058) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171950058
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namebenzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1)OC
InChIInChI=1S/C21H29NO6/c1-25-20(26-2)9-8-19(23)16-10-17-13-27-14-18(11-16)22(17)21(24)28-12-15-6-4-3-5-7-15/h3-7,16-18,20H,8-14H2,1-2H3
InChIKeyFQNKQIKJCPIBOK-UHFFFAOYSA-N
XLogP2.77
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171950058) is benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC(CCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1)OC.
What is the InChIKey of benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FQNKQIKJCPIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-25-20(26-2)9-8-19(23)16-10-17-13-27-14-18(11-16)22(17)21(24)28-12-15-6-4-3-5-7-15/h3-7,16-18,20H,8-14H2,1-2H3.
What are the key properties of benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171950058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).