ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate

C19H25NO3 — CID 75300385

IUPACethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C21CO1
InChIInChI=1S/C19H25NO3/c1-2-22-17(21)18-10-6-9-16(19(18)14-23-19)12-20(13-18)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyQPJYIADPBWTLGB-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate

ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate (PubChem CID 75300385) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate
PubChem CID75300385
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C21CO1
InChIInChI=1S/C19H25NO3/c1-2-22-17(21)18-10-6-9-16(19(18)14-23-19)12-20(13-18)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyQPJYIADPBWTLGB-UHFFFAOYSA-N
XLogP2.62
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate?
The IUPAC name of ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate (CID 75300385) is ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate.
What is the SMILES notation for ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate?
The canonical SMILES for ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate is CCOC(=O)C12CCCC(CN(Cc3ccccc3)C1)C21CO1.
What is the InChIKey of ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate?
The InChIKey is QPJYIADPBWTLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-22-17(21)18-10-6-9-16(19(18)14-23-19)12-20(13-18)11-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3.
What are the key properties of ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate?
ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylspiro[3-azabicyclo[3.3.1]nonane-9,2'-oxirane]-1-carboxylate is sourced from PubChem (CID 75300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).