5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]

C16H22N2O2 — CID 163922660

IUPAC5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1ccccc1)C1OC1O2
InChIInChI=1S/C16H22N2O2/c1-17-9-7-16(8-10-17)12-18(14-15(19-14)20-16)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3
InChIKeyRBTRFXHKKZVQSI-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.67
Rot. Bonds2

About 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]

5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] (PubChem CID 163922660) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine].

Molecular Properties

Compound Name5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]
PubChem CID163922660
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(Cc1ccccc1)C1OC1O2
InChIInChI=1S/C16H22N2O2/c1-17-9-7-16(8-10-17)12-18(14-15(19-14)20-16)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3
InChIKeyRBTRFXHKKZVQSI-UHFFFAOYSA-N
XLogP1.67
TPSA28.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]?
The IUPAC name of 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] (CID 163922660) is 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine].
What is the SMILES notation for 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]?
The canonical SMILES for 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] is CN1CCC2(CC1)CN(Cc1ccccc1)C1OC1O2.
What is the InChIKey of 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]?
The InChIKey is RBTRFXHKKZVQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17-9-7-16(8-10-17)12-18(14-15(19-14)20-16)11-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3.
What are the key properties of 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine]?
5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] has a molecular weight of 274.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1'-methylspiro[2,7-dioxa-5-azabicyclo[4.1.0]heptane-3,4'-piperidine] is sourced from PubChem (CID 163922660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).