(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one

C8H13NO2 — CID 23266298

IUPAC(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one
SMILESCC[C@H](C)[C@@H]1N=C(C)OC1=O
InChIInChI=1S/C8H13NO2/c1-4-5(2)7-8(10)11-6(3)9-7/h5,7H,4H2,1-3H3/t5-,7-/m0/s1
InChIKeyQAWLHLFONLWAQG-FSPLSTOPSA-N
MW155.20 g/mol
LogP1.38
Rot. Bonds2

About (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one

(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one (PubChem CID 23266298) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one
PubChem CID23266298
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one
SMILESCC[C@H](C)[C@@H]1N=C(C)OC1=O
InChIInChI=1S/C8H13NO2/c1-4-5(2)7-8(10)11-6(3)9-7/h5,7H,4H2,1-3H3/t5-,7-/m0/s1
InChIKeyQAWLHLFONLWAQG-FSPLSTOPSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-4-(1-methylethyl)-5(4H)-oxazolone
CID 366908
(2S,3S)-2-Isocyanato-3-methylvaleric Acid Methyl Ester
CID 7019165
Ethyl 3-(propan-2-yl)-2H-azirene-2-carboxylate
CID 13014310
methyl (2S)-2-isocyanato-3-methylpentanoate
CID 15940148
ethyl (2S)-2-isocyanato-3-methylpentanoate
CID 55263173
methyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987956
tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982
methyl (2S)-2-isoselenocyanato-3-methylpentanoate
CID 135083547
4-butan-2-yl-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853171
4-(2-methylpropyl)-2-(trifluoromethyl)-4H-1,3-oxazol-5-one
CID 131853172
Methyl 2-isocyanato-3-methyl-pentanoate
CID 2759397
2-methyl-4-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 12483508

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one?
The IUPAC name of (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one (CID 23266298) is (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one?
The canonical SMILES for (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one is CC[C@H](C)[C@@H]1N=C(C)OC1=O.
What is the InChIKey of (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one?
The InChIKey is QAWLHLFONLWAQG-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5(2)7-8(10)11-6(3)9-7/h5,7H,4H2,1-3H3/t5-,7-/m0/s1.
What are the key properties of (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one?
(4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-butan-2-yl]-2-methyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 23266298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).