1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine

C13H21NO — CID 12570840

IUPAC1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine
SMILESCC1(C)C=C(N2CCCC2)C2OC2(C)C1
InChIInChI=1S/C13H21NO/c1-12(2)8-10(14-6-4-5-7-14)11-13(3,9-12)15-11/h8,11H,4-7,9H2,1-3H3
InChIKeyIXUPRKAZBPEEKR-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.55
Rot. Bonds1

About 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine

1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine (PubChem CID 12570840) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine
PubChem CID12570840
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine
SMILESCC1(C)C=C(N2CCCC2)C2OC2(C)C1
InChIInChI=1S/C13H21NO/c1-12(2)8-10(14-6-4-5-7-14)11-13(3,9-12)15-11/h8,11H,4-7,9H2,1-3H3
InChIKeyIXUPRKAZBPEEKR-UHFFFAOYSA-N
XLogP2.55
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,6-Trimethyl-2-(1-piperidino)-7-oxabicyclo[4.1.0]hept-2-ene
CID 609731
4,4,6-Trimethyl-2-(4-morpholino)-7-oxabicyclo[4.1.0]hept-2-ene
CID 610274
4-(6-Methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)morpholine
CID 12417885
1-(6-Methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)piperidine
CID 12417886
1-(4,4,6-Trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
CID 12417887
1-(6-Methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
CID 12570835
1-(4,6-Dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine
CID 12570836
4-(4,6-Dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)morpholine
CID 12570837
1-(4,6-Dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)piperidine
CID 12570838
1-(4,6-Dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
CID 12570839

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine?
The IUPAC name of 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine (CID 12570840) is 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine.
What is the SMILES notation for 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine?
The canonical SMILES for 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine is CC1(C)C=C(N2CCCC2)C2OC2(C)C1.
What is the InChIKey of 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine?
The InChIKey is IXUPRKAZBPEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-12(2)8-10(14-6-4-5-7-14)11-13(3,9-12)15-11/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine?
1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,6-trimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)pyrrolidine is sourced from PubChem (CID 12570840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).