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

C16H22N2O3 — CID 10979140

IUPAC(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)C(C)(C)C)N1C
InChIInChI=1S/C16H22N2O3/c1-11-13(12-9-7-6-8-10-12)21-15(20)18(17(11)5)14(19)16(2,3)4/h6-11,13H,1-5H3/t11-,13+/m0/s1
InChIKeyNBNBEKVRMSCMFI-WCQYABFASA-N
MW290.36 g/mol
LogP2.99
Rot. Bonds1

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

(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 10979140) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID10979140
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)C(C)(C)C)N1C
InChIInChI=1S/C16H22N2O3/c1-11-13(12-9-7-6-8-10-12)21-15(20)18(17(11)5)14(19)16(2,3)4/h6-11,13H,1-5H3/t11-,13+/m0/s1
InChIKeyNBNBEKVRMSCMFI-WCQYABFASA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 10979140) is (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H]1[C@H](c2ccccc2)OC(=O)N(C(=O)C(C)(C)C)N1C.
What is the InChIKey of (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is NBNBEKVRMSCMFI-WCQYABFASA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-13(12-9-7-6-8-10-12)21-15(20)18(17(11)5)14(19)16(2,3)4/h6-11,13H,1-5H3/t11-,13+/m0/s1.
What are the key properties of (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 290.36 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-3-(2,2-dimethylpropanoyl)-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 10979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).