(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one

C15H27NO — CID 58333061

IUPAC(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C15H27NO/c1-5-6-7-9-12(2)13(3)15-14(17)10-8-11-16(15)4/h6-7,12-13,15H,5,8-11H2,1-4H3/b7-6+/t12-,13?,15+/m1/s1/i1D2
InChIKeyAAJZKCANIBOZBW-YEIPUNQMSA-N
MW239.40 g/mol
LogP3.28
Rot. Bonds6

About (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one

(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one (PubChem CID 58333061) has the molecular formula C15H27NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one.

Molecular Properties

Compound Name(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one
PubChem CID58333061
Molecular FormulaC15H27NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C15H27NO/c1-5-6-7-9-12(2)13(3)15-14(17)10-8-11-16(15)4/h6-7,12-13,15H,5,8-11H2,1-4H3/b7-6+/t12-,13?,15+/m1/s1/i1D2
InChIKeyAAJZKCANIBOZBW-YEIPUNQMSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one with MolForge

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Related Compounds

(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
(E,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]undec-7-en-9-yn-3-one
CID 57682363
(4S,5R,6R,7E)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]deca-7,9-dien-3-one
CID 57682366
(E,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
CID 57682408
(Z,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]undec-7-en-9-yn-3-one
CID 57682426
(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
CID 58333057
(2S)-1-methyl-2-[(Z,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
CID 58333060
(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one
CID 58333064
1-(2-Methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)ethanone
CID 58849896
1-[(3Z)-7-methyl-7-azabicyclo[4.2.2]dec-3-en-8-yl]ethanone
CID 59400952
2-Methyl-1-(1-propan-2-yl-2,3,3a,4,7,7a-hexahydroindol-3-yl)propan-1-one
CID 67563050
1-(2-Bicyclo[2.2.1]hept-5-enyl)-1-piperidin-1-ylpropan-2-one
CID 68832626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one?
The IUPAC name of (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one (CID 58333061) is (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one.
What is the SMILES notation for (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one?
The canonical SMILES for (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one is [2H]C([2H])C/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C.
What is the InChIKey of (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one?
The InChIKey is AAJZKCANIBOZBW-YEIPUNQMSA-N. The full InChI is InChI=1S/C15H27NO/c1-5-6-7-9-12(2)13(3)15-14(17)10-8-11-16(15)4/h6-7,12-13,15H,5,8-11H2,1-4H3/b7-6+/t12-,13?,15+/m1/s1/i1D2.
What are the key properties of (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one?
(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one has a molecular weight of 239.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one is sourced from PubChem (CID 58333061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).