(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one

C15H18N2O3 — CID 11054873

IUPAC(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC=C(C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C15H18N2O3/c1-10(2)14(18)17-15(19)20-13(11(3)16(17)4)12-8-6-5-7-9-12/h5-9,11,13H,1H2,2-4H3/t11-,13+/m0/s1
InChIKeyHCHGXODEWXGCTJ-WCQYABFASA-N
MW274.32 g/mol
LogP2.52
Rot. Bonds2

About (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 11054873) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID11054873
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC=C(C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C15H18N2O3/c1-10(2)14(18)17-15(19)20-13(11(3)16(17)4)12-8-6-5-7-9-12/h5-9,11,13H,1H2,2-4H3/t11-,13+/m0/s1
InChIKeyHCHGXODEWXGCTJ-WCQYABFASA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one (CID 11054873) is (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one is C=C(C)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is HCHGXODEWXGCTJ-WCQYABFASA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)14(18)17-15(19)20-13(11(3)16(17)4)12-8-6-5-7-9-12/h5-9,11,13H,1H2,2-4H3/t11-,13+/m0/s1.
What are the key properties of (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-4,5-dimethyl-3-(2-methylprop-2-enoyl)-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11054873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).