3,3,3-trideuterio-N-methoxy-N-methylpropanamide

C5H11NO2 — CID 87607813

IUPAC3,3,3-trideuterio-N-methoxy-N-methylpropanamide
SMILES[2H]C([2H])([2H])CC(=O)N(C)OC
InChIInChI=1S/C5H11NO2/c1-4-5(7)6(2)8-3/h4H2,1-3H3/i1D3
InChIKeyYKVJZSZZQKQJMO-FIBGUPNXSA-N
MW120.17 g/mol
LogP0.42
Rot. Bonds3

About 3,3,3-trideuterio-N-methoxy-N-methylpropanamide

3,3,3-trideuterio-N-methoxy-N-methylpropanamide (PubChem CID 87607813) has the molecular formula C5H11NO2 and a molecular weight of 120.17 g/mol. Its IUPAC name is 3,3,3-trideuterio-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3,3,3-trideuterio-N-methoxy-N-methylpropanamide
PubChem CID87607813
Molecular FormulaC5H11NO2
Molecular Weight120.17 g/mol
Exact Mass120.10
IUPAC Name3,3,3-trideuterio-N-methoxy-N-methylpropanamide
SMILES[2H]C([2H])([2H])CC(=O)N(C)OC
InChIInChI=1S/C5H11NO2/c1-4-5(7)6(2)8-3/h4H2,1-3H3/i1D3
InChIKeyYKVJZSZZQKQJMO-FIBGUPNXSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-N-methoxy-N-methylpropanamide?
The IUPAC name of 3,3,3-trideuterio-N-methoxy-N-methylpropanamide (CID 87607813) is 3,3,3-trideuterio-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3,3,3-trideuterio-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3,3,3-trideuterio-N-methoxy-N-methylpropanamide is [2H]C([2H])([2H])CC(=O)N(C)OC.
What is the InChIKey of 3,3,3-trideuterio-N-methoxy-N-methylpropanamide?
The InChIKey is YKVJZSZZQKQJMO-FIBGUPNXSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4-5(7)6(2)8-3/h4H2,1-3H3/i1D3.
What are the key properties of 3,3,3-trideuterio-N-methoxy-N-methylpropanamide?
3,3,3-trideuterio-N-methoxy-N-methylpropanamide has a molecular weight of 120.17 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 87607813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).