(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one

C14H25NO2 — CID 58333053

IUPAC(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C14H25NO2/c1-4-5-6-8-11(2)14(17)13-12(16)9-7-10-15(13)3/h5-6,11,13-14,17H,4,7-10H2,1-3H3/b6-5+/t11-,13-,14?/m1/s1/i1D2
InChIKeyBLLFJFUIYAAUKS-RYVKIQOXSA-N
MW241.37 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one

(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one (PubChem CID 58333053) has the molecular formula C14H25NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one.

Molecular Properties

Compound Name(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one
PubChem CID58333053
Molecular FormulaC14H25NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one
SMILES[2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN1C
InChIInChI=1S/C14H25NO2/c1-4-5-6-8-11(2)14(17)13-12(16)9-7-10-15(13)3/h5-6,11,13-14,17H,4,7-10H2,1-3H3/b6-5+/t11-,13-,14?/m1/s1/i1D2
InChIKeyBLLFJFUIYAAUKS-RYVKIQOXSA-N
XLogP2.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675840
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-7-en-3-one
CID 57682369
(4S,5R,6R,9Z)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dodeca-9,11-dien-3-one
CID 57682378
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]non-7-en-3-one
CID 57682379
(Z,4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]undec-9-en-3-one
CID 57682390
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undec-7-en-3-one
CID 57682399
(2S)-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
CID 57752456
[(E)-6-hydroxy-7-methyl-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-4-oxoundec-9-en-5-yl]-methylazanide
CID 58003073
(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
CID 58003074
(2S)-1-methyl-2-[(E,2R)-8,8,8-trideuterio-1-hydroxy-2-methyloct-4-enyl]piperidin-3-one
CID 58333044
2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
CID 58590067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one?
The IUPAC name of (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one (CID 58333053) is (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one.
What is the SMILES notation for (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one?
The canonical SMILES for (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one is [2H]C([2H])C/C=C/C[C@@H](C)C(O)[C@H]1C(=O)CCCN1C.
What is the InChIKey of (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one?
The InChIKey is BLLFJFUIYAAUKS-RYVKIQOXSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-5-6-8-11(2)14(17)13-12(16)9-7-10-15(13)3/h5-6,11,13-14,17H,4,7-10H2,1-3H3/b6-5+/t11-,13-,14?/m1/s1/i1D2.
What are the key properties of (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one?
(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one has a molecular weight of 241.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one is sourced from PubChem (CID 58333053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).