ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate

C19H25NO3 — CID 135019074

IUPACethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=C1C2CCCC1(C(=O)OCC)C[N+]([O-])(Cc1ccccc1)C2
InChIInChI=1S/C19H25NO3/c1-3-23-18(21)19-11-7-10-17(15(19)2)13-20(22,14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyTVLMMFRLYJEUAJ-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.42
Rot. Bonds4

About ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 135019074) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID135019074
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate
SMILESC=C1C2CCCC1(C(=O)OCC)C[N+]([O-])(Cc1ccccc1)C2
InChIInChI=1S/C19H25NO3/c1-3-23-18(21)19-11-7-10-17(15(19)2)13-20(22,14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyTVLMMFRLYJEUAJ-UHFFFAOYSA-N
XLogP3.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate (CID 135019074) is ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate is C=C1C2CCCC1(C(=O)OCC)C[N+]([O-])(Cc1ccccc1)C2.
What is the InChIKey of ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is TVLMMFRLYJEUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-23-18(21)19-11-7-10-17(15(19)2)13-20(22,14-19)12-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-14H2,1H3.
What are the key properties of ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-9-methylidene-3-oxido-3-azoniabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 135019074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).