benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C28H43NO4 — CID 171943344

IUPACbenzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCCCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-14-17-27(30)24-18-25-21-32-22-26(19-24)29(25)28(31)33-20-23-15-12-11-13-16-23/h11-13,15-16,24-26H,2-10,14,17-22H2,1H3
InChIKeyGGPVRHQMONJYQV-UHFFFAOYSA-N
MW457.66 g/mol
LogP6.68
Rot. Bonds14

About benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943344) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943344
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Namebenzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCCCCCCCCCCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-14-17-27(30)24-18-25-21-32-22-26(19-24)29(25)28(31)33-20-23-15-12-11-13-16-23/h11-13,15-16,24-26H,2-10,14,17-22H2,1H3
InChIKeyGGPVRHQMONJYQV-UHFFFAOYSA-N
XLogP6.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-(4,4-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950058
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
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-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328

Frequently Asked Questions

What is the IUPAC name of benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943344) is benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCCCCCCCCC(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GGPVRHQMONJYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-14-17-27(30)24-18-25-21-32-22-26(19-24)29(25)28(31)33-20-23-15-12-11-13-16-23/h11-13,15-16,24-26H,2-10,14,17-22H2,1H3.
What are the key properties of benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).