[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile

C14H25NO3S — CID 159414495

IUPAC[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile
SMILES[2H]C([2H])(CC#N)C1(C)CC1.[2H]C([2H])(COS(C)(=O)=O)C1(C)CC1
InChIInChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i3D2;5D2
InChIKeyLOZKJQVWAZGDNU-FWGNELNSSA-N
MW291.45 g/mol
LogP3.24
Rot. Bonds6

About [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile

[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile (PubChem CID 159414495) has the molecular formula C14H25NO3S and a molecular weight of 291.45 g/mol. Its IUPAC name is [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile.

Molecular Properties

Compound Name[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile
PubChem CID159414495
Molecular FormulaC14H25NO3S
Molecular Weight291.45 g/mol
Exact Mass291.18
IUPAC Name[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile
SMILES[2H]C([2H])(CC#N)C1(C)CC1.[2H]C([2H])(COS(C)(=O)=O)C1(C)CC1
InChIInChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i3D2;5D2
InChIKeyLOZKJQVWAZGDNU-FWGNELNSSA-N
XLogP3.24
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile?
The IUPAC name of [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile (CID 159414495) is [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile.
What is the SMILES notation for [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile?
The canonical SMILES for [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile is [2H]C([2H])(CC#N)C1(C)CC1.[2H]C([2H])(COS(C)(=O)=O)C1(C)CC1.
What is the InChIKey of [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile?
The InChIKey is LOZKJQVWAZGDNU-FWGNELNSSA-N. The full InChI is InChI=1S/C7H11N.C7H14O3S/c1-7(4-5-7)3-2-6-8;1-7(3-4-7)5-6-10-11(2,8)9/h2-5H2,1H3;3-6H2,1-2H3/i3D2;5D2.
What are the key properties of [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile?
[2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile has a molecular weight of 291.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dideuterio-2-(1-methylcyclopropyl)ethyl] methanesulfonate;3,3-dideuterio-3-(1-methylcyclopropyl)propanenitrile is sourced from PubChem (CID 159414495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).