N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide

C8H15NO2 — CID 20690304

IUPACN-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide
SMILES[2H]N(C(C)=O)[C@H](C=O)CC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)4-8(5-10)9-7(3)11/h5-6,8H,4H2,1-3H3,(H,9,11)/t8-/m0/s1/i/hD
InChIKeyOCKLDMXNAWIJHV-BYUNSOJLSA-N
MW158.22 g/mol
LogP0.74
Rot. Bonds4

About N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide

N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide (PubChem CID 20690304) has the molecular formula C8H15NO2 and a molecular weight of 158.22 g/mol. Its IUPAC name is N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide
PubChem CID20690304
Molecular FormulaC8H15NO2
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC NameN-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide
SMILES[2H]N(C(C)=O)[C@H](C=O)CC(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)4-8(5-10)9-7(3)11/h5-6,8H,4H2,1-3H3,(H,9,11)/t8-/m0/s1/i/hD
InChIKeyOCKLDMXNAWIJHV-BYUNSOJLSA-N
XLogP0.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide (CID 20690304) is N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide is [2H]N(C(C)=O)[C@H](C=O)CC(C)C.
What is the InChIKey of N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide?
The InChIKey is OCKLDMXNAWIJHV-BYUNSOJLSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)4-8(5-10)9-7(3)11/h5-6,8H,4H2,1-3H3,(H,9,11)/t8-/m0/s1/i/hD.
What are the key properties of N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide?
N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide has a molecular weight of 158.22 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuterio-N-[(2S)-4-methyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 20690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).