(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C15H18N2O3 — CID 10934644

IUPAC(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-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/c1-4-8-13(18)17-15(19)20-14(11(2)16(17)3)12-9-6-5-7-10-12/h4-11,14H,1-3H3/b8-4+/t11-,14+/m0/s1
InChIKeyUAWUWPAJFZRKQG-RSHKERQCSA-N
MW274.32 g/mol
LogP2.52
Rot. Bonds2

About (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 10934644) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID10934644
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-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/c1-4-8-13(18)17-15(19)20-14(11(2)16(17)3)12-9-6-5-7-10-12/h4-11,14H,1-3H3/b8-4+/t11-,14+/m0/s1
InChIKeyUAWUWPAJFZRKQG-RSHKERQCSA-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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Related Compounds

(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
(4R,5R)-3-but-2-enoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 91169232
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 10979140
(5S,6S)-4,5-dimethyl-6-phenyl-3-(3-phenylpropanoyl)-1,3,4-oxadiazinan-2-one
CID 11046023
(4R,5S)-4-methyl-5-phenyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10944289
(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-naphthalen-1-ylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11384570
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
(4S,5R)-3-[(Z)-1-hydroxyprop-1-enyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 132917281
4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349112
(5S,6R)-3-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013009
(5S,6R)-3-[(2S,3R)-2-bromo-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 101411192
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 69375520

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 10934644) is (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-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)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is UAWUWPAJFZRKQG-RSHKERQCSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-8-13(18)17-15(19)20-14(11(2)16(17)3)12-9-6-5-7-10-12/h4-11,14H,1-3H3/b8-4+/t11-,14+/m0/s1.
What are the key properties of (5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6S)-3-[(E)-but-2-enoyl]-4,5-dimethyl-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)-3-[(E)-but-2-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 10934644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).