N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide

C9H12N2O3 — CID 134855701

IUPACN-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)[C@@H](C=O)NC(=O)c1ccon1
InChIInChI=1S/C9H12N2O3/c1-6(2)8(5-12)10-9(13)7-3-4-14-11-7/h3-6,8H,1-2H3,(H,10,13)/t8-/m1/s1
InChIKeyCMZPQMQEQNLSQX-MRVPVSSYSA-N
MW196.21 g/mol
LogP0.63
Rot. Bonds4

About N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide

N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 134855701) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID134855701
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC NameN-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCC(C)[C@@H](C=O)NC(=O)c1ccon1
InChIInChI=1S/C9H12N2O3/c1-6(2)8(5-12)10-9(13)7-3-4-14-11-7/h3-6,8H,1-2H3,(H,10,13)/t8-/m1/s1
InChIKeyCMZPQMQEQNLSQX-MRVPVSSYSA-N
XLogP0.63
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide
CID 16192260
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(1,2-oxazol-3-yl)methanone
CID 24945127
3,7-Diazabicyclo[3.3.1]nonan-3-yl(1,2-oxazol-3-yl)methanone
CID 24945384
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-(isoxazol-3-ylmethyl)-N-methylacetamide
CID 16187563
WO2022043374, Example 43
CID 162680123
N-(2,2,2-Trifluoroethyl)-1,2-Oxazole-3-Carboxamide
CID 117587701
N-[2-methyl-2-(1,2-oxazole-3-carbonylamino)butyl]-1,2-oxazole-3-carboxamide
CID 71918343
N-(2,2-diethyl-4-hydroxybutyl)-1,2-oxazole-3-carboxamide
CID 71968833
1-ethyl-N-(3-isoxazolylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide
CID 72879217
N-(5-bromo-4-oxo-1H-pyridin-3-yl)-1,2-oxazole-3-carboxamide
CID 75434530
N-(1-hydroxy-3-methylpentan-3-yl)-1,2-oxazole-3-carboxamide
CID 84597717
3-(Piperidinocarbonyl)isoxazole
CID 61565011

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide (CID 134855701) is N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide is CC(C)[C@@H](C=O)NC(=O)c1ccon1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is CMZPQMQEQNLSQX-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(2)8(5-12)10-9(13)7-3-4-14-11-7/h3-6,8H,1-2H3,(H,10,13)/t8-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 196.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 134855701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).