N-[(2S)-1-oxopropan-2-yl]but-3-enamide

C7H11NO2 — CID 87327574

IUPACN-[(2S)-1-oxopropan-2-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H](C)C=O
InChIInChI=1S/C7H11NO2/c1-3-4-7(10)8-6(2)5-9/h3,5-6H,1,4H2,2H3,(H,8,10)/t6-/m0/s1
InChIKeyYWXWMFXQLOBQBF-LURJTMIESA-N
MW141.17 g/mol
LogP0.27
Rot. Bonds4

About N-[(2S)-1-oxopropan-2-yl]but-3-enamide

N-[(2S)-1-oxopropan-2-yl]but-3-enamide (PubChem CID 87327574) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is N-[(2S)-1-oxopropan-2-yl]but-3-enamide.

Molecular Properties

Compound NameN-[(2S)-1-oxopropan-2-yl]but-3-enamide
PubChem CID87327574
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC NameN-[(2S)-1-oxopropan-2-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H](C)C=O
InChIInChI=1S/C7H11NO2/c1-3-4-7(10)8-6(2)5-9/h3,5-6H,1,4H2,2H3,(H,8,10)/t6-/m0/s1
InChIKeyYWXWMFXQLOBQBF-LURJTMIESA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxopropan-2-yl]but-3-enamide?
The IUPAC name of N-[(2S)-1-oxopropan-2-yl]but-3-enamide (CID 87327574) is N-[(2S)-1-oxopropan-2-yl]but-3-enamide.
What is the SMILES notation for N-[(2S)-1-oxopropan-2-yl]but-3-enamide?
The canonical SMILES for N-[(2S)-1-oxopropan-2-yl]but-3-enamide is C=CCC(=O)N[C@@H](C)C=O.
What is the InChIKey of N-[(2S)-1-oxopropan-2-yl]but-3-enamide?
The InChIKey is YWXWMFXQLOBQBF-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-7(10)8-6(2)5-9/h3,5-6H,1,4H2,2H3,(H,8,10)/t6-/m0/s1.
What are the key properties of N-[(2S)-1-oxopropan-2-yl]but-3-enamide?
N-[(2S)-1-oxopropan-2-yl]but-3-enamide has a molecular weight of 141.17 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxopropan-2-yl]but-3-enamide is sourced from PubChem (CID 87327574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).