3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one

C11H22N2O — CID 130878385

IUPAC3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one
SMILESC[C@H]1CCN[C@@H](CC(=O)C(C)(C)C)N1
InChIInChI=1S/C11H22N2O/c1-8-5-6-12-10(13-8)7-9(14)11(2,3)4/h8,10,12-13H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeySKVNMXZWEHFWRK-WCBMZHEXSA-N
MW198.31 g/mol
LogP1.29
Rot. Bonds2

About 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one

3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one (PubChem CID 130878385) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one
PubChem CID130878385
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one
SMILESC[C@H]1CCN[C@@H](CC(=O)C(C)(C)C)N1
InChIInChI=1S/C11H22N2O/c1-8-5-6-12-10(13-8)7-9(14)11(2,3)4/h8,10,12-13H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeySKVNMXZWEHFWRK-WCBMZHEXSA-N
XLogP1.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one (CID 130878385) is 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one is C[C@H]1CCN[C@@H](CC(=O)C(C)(C)C)N1.
What is the InChIKey of 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one?
The InChIKey is SKVNMXZWEHFWRK-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H22N2O/c1-8-5-6-12-10(13-8)7-9(14)11(2,3)4/h8,10,12-13H,5-7H2,1-4H3/t8-,10+/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one?
3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one has a molecular weight of 198.31 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2R,4S)-4-methyl-1,3-diazinan-2-yl]butan-2-one is sourced from PubChem (CID 130878385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).