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

C14H18N2O3 — CID 101215307

IUPAC(5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one
SMILESCCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C14H18N2O3/c1-4-12(17)16-14(18)19-13(10(2)15(16)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t10-,13+/m0/s1
InChIKeyTYXWFBPLRUKPNL-GXFFZTMASA-N
MW262.31 g/mol
LogP2.35
Rot. Bonds2

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

(5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one (PubChem CID 101215307) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one
PubChem CID101215307
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one
SMILESCCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C14H18N2O3/c1-4-12(17)16-14(18)19-13(10(2)15(16)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t10-,13+/m0/s1
InChIKeyTYXWFBPLRUKPNL-GXFFZTMASA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one (CID 101215307) is (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one is CCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one?
The InChIKey is TYXWFBPLRUKPNL-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-12(17)16-14(18)19-13(10(2)15(16)3)11-8-6-5-7-9-11/h5-10,13H,4H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one?
(5S,6S)-4,5-dimethyl-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.35, 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-6-phenyl-3-propanoyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 101215307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).