1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

C13H17NO4 — CID 10879557

IUPAC1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C/[C@H]1OC(C)(C)O[C@H]1/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-13(2)17-11(12(18-13)9-14(3)15)7-6-10-5-4-8-16-10/h4-9,11-12H,1-3H3/b7-6+,14-9-/t11-,12+/m0/s1
InChIKeyCWYCMTDIJZLBHU-TUQYZOFSSA-N
MW251.28 g/mol
LogP2.02
Rot. Bonds3

About 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide

1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (PubChem CID 10879557) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
PubChem CID10879557
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
SMILESC/[N+]([O-])=C/[C@H]1OC(C)(C)O[C@H]1/C=C/c1ccco1
InChIInChI=1S/C13H17NO4/c1-13(2)17-11(12(18-13)9-14(3)15)7-6-10-5-4-8-16-10/h4-9,11-12H,1-3H3/b7-6+,14-9-/t11-,12+/m0/s1
InChIKeyCWYCMTDIJZLBHU-TUQYZOFSSA-N
XLogP2.02
TPSA57.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The IUPAC name of 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide (CID 10879557) is 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is C/[N+]([O-])=C/[C@H]1OC(C)(C)O[C@H]1/C=C/c1ccco1.
What is the InChIKey of 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
The InChIKey is CWYCMTDIJZLBHU-TUQYZOFSSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2)17-11(12(18-13)9-14(3)15)7-6-10-5-4-8-16-10/h4-9,11-12H,1-3H3/b7-6+,14-9-/t11-,12+/m0/s1.
What are the key properties of 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide?
1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide has a molecular weight of 251.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(E)-2-(furan-2-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methylmethanimine oxide is sourced from PubChem (CID 10879557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).