dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol

C10H19NO — CID 178101595

IUPACdideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol
SMILES[2H]C([2H])([2H])N1C[C@@](C)(C([2H])([2H])O)C(=C)C[C@H]1C
InChIInChI=1S/C10H19NO/c1-8-5-9(2)11(4)6-10(8,3)7-12/h9,12H,1,5-7H2,2-4H3/t9-,10+/m1/s1/i4D3,7D2
InChIKeyDXONEJGPXLXFAT-LBWCNXHSSA-N
MW174.30 g/mol
LogP1.27
Rot. Bonds2

About dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol

dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol (PubChem CID 178101595) has the molecular formula C10H19NO and a molecular weight of 174.30 g/mol. Its IUPAC name is dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Namedideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol
PubChem CID178101595
Molecular FormulaC10H19NO
Molecular Weight174.30 g/mol
Exact Mass174.18
IUPAC Namedideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol
SMILES[2H]C([2H])([2H])N1C[C@@](C)(C([2H])([2H])O)C(=C)C[C@H]1C
InChIInChI=1S/C10H19NO/c1-8-5-9(2)11(4)6-10(8,3)7-12/h9,12H,1,5-7H2,2-4H3/t9-,10+/m1/s1/i4D3,7D2
InChIKeyDXONEJGPXLXFAT-LBWCNXHSSA-N
XLogP1.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 170959093
[(4E)-3-ethyl-4-(fluoromethylidene)-1-methylpiperidin-3-yl]methanol
CID 171478959
[(3S,4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 171479032
[(3S,4Z)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 171479033
[(4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 174208146
[4-(Fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 174208477
[3-Ethyl-4-(fluoromethylidene)-1-methylpiperidin-3-yl]methanol
CID 175554839
[(4E)-1-ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 175554849
[1-Ethyl-4-(fluoromethylidene)-3-methylpiperidin-3-yl]methanol
CID 175554851
[(4Z)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methanol
CID 175554869
1-[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]ethanol
CID 176883337
[(3S,4E)-4-(fluoromethylidene)-3-methyl-1-(trideuteriomethyl)piperidin-3-yl]methanol
CID 170959087

Frequently Asked Questions

What is the IUPAC name of dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol?
The IUPAC name of dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol (CID 178101595) is dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol.
What is the SMILES notation for dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol?
The canonical SMILES for dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol is [2H]C([2H])([2H])N1C[C@@](C)(C([2H])([2H])O)C(=C)C[C@H]1C.
What is the InChIKey of dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol?
The InChIKey is DXONEJGPXLXFAT-LBWCNXHSSA-N. The full InChI is InChI=1S/C10H19NO/c1-8-5-9(2)11(4)6-10(8,3)7-12/h9,12H,1,5-7H2,2-4H3/t9-,10+/m1/s1/i4D3,7D2.
What are the key properties of dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol?
dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol has a molecular weight of 174.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio-[(3S,6R)-3,6-dimethyl-4-methylidene-1-(trideuteriomethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 178101595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).