4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H22N2O — CID 116679805

IUPAC4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(CN1CCOC2CCCC21)=C1CNC1
InChIInChI=1S/C13H22N2O/c1-10(11-7-14-8-11)9-15-5-6-16-13-4-2-3-12(13)15/h12-14H,2-9H2,1H3
InChIKeyBOVDNRXJXSWPKM-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.16
Rot. Bonds2

About 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 116679805) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID116679805
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCC(CN1CCOC2CCCC21)=C1CNC1
InChIInChI=1S/C13H22N2O/c1-10(11-7-14-8-11)9-15-5-6-16-13-4-2-3-12(13)15/h12-14H,2-9H2,1H3
InChIKeyBOVDNRXJXSWPKM-UHFFFAOYSA-N
XLogP1.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 116679805) is 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CC(CN1CCOC2CCCC21)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BOVDNRXJXSWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(11-7-14-8-11)9-15-5-6-16-13-4-2-3-12(13)15/h12-14H,2-9H2,1H3.
What are the key properties of 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 222.33 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 116679805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).