(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one

C16H29NO — CID 58333064

IUPAC(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one
SMILES[2H]C([2H])([2H])CC/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C16H29NO/c1-5-6-7-8-10-13(2)14(3)16-15(18)11-9-12-17(16)4/h7-8,13-14,16H,5-6,9-12H2,1-4H3/b8-7+/t13-,14?,16+/m1/s1/i1D3
InChIKeyDTWDJPBJIVECHO-ACQYYDOTSA-N
MW254.43 g/mol
LogP3.67
Rot. Bonds7

About (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one

(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one (PubChem CID 58333064) has the molecular formula C16H29NO and a molecular weight of 254.43 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one
PubChem CID58333064
Molecular FormulaC16H29NO
Molecular Weight254.43 g/mol
Exact Mass254.24
IUPAC Name(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one
SMILES[2H]C([2H])([2H])CC/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C16H29NO/c1-5-6-7-8-10-13(2)14(3)16-15(18)11-9-12-17(16)4/h7-8,13-14,16H,5-6,9-12H2,1-4H3/b8-7+/t13-,14?,16+/m1/s1/i1D3
InChIKeyDTWDJPBJIVECHO-ACQYYDOTSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,4R,5S)-2,8-dimethyl-4-propyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967016
(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57021969
(10bS)-4-butyl-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57106824
(10bS)-3-methyl-4-propan-2-yl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
CID 57154259
(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
(4S,5R,6R,7E,9E)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682368
(E,4S,5R,6R)-2,5,6-trimethyl-4-[methyl(propan-2-yl)amino]dec-7-en-9-yn-3-one
CID 57682387
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one?
The IUPAC name of (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one (CID 58333064) is (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one.
What is the SMILES notation for (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one?
The canonical SMILES for (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one is [2H]C([2H])([2H])CC/C=C/C[C@@H](C)C(C)[C@H]1C(=O)CCCN1C.
What is the InChIKey of (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one?
The InChIKey is DTWDJPBJIVECHO-ACQYYDOTSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-6-7-8-10-13(2)14(3)16-15(18)11-9-12-17(16)4/h7-8,13-14,16H,5-6,9-12H2,1-4H3/b8-7+/t13-,14?,16+/m1/s1/i1D3.
What are the key properties of (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one?
(2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one has a molecular weight of 254.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(E,3R)-9,9,9-trideuterio-3-methylnon-5-en-2-yl]piperidin-3-one is sourced from PubChem (CID 58333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).