2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one

C13H16O2 — CID 14288141

IUPAC2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one
SMILESCCC(C)C(=O)[C@@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-9(2)11(14)13-12(15-13)10-7-5-4-6-8-10/h4-9,12-13H,3H2,1-2H3/t9?,12-,13+/m1/s1
InChIKeyBCUAQQCHLCMWGY-MDGPAFOCSA-N
MW204.27 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one

2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one (PubChem CID 14288141) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one
PubChem CID14288141
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one
SMILESCCC(C)C(=O)[C@@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-3-9(2)11(14)13-12(15-13)10-7-5-4-6-8-10/h4-9,12-13H,3H2,1-2H3/t9?,12-,13+/m1/s1
InChIKeyBCUAQQCHLCMWGY-MDGPAFOCSA-N
XLogP2.74
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 10595423
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
N-ethyl-3-phenyloxirane-2-carboxamide
CID 130023918
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
sodium (2R,3R)-3-phenyloxirane-2-carboxylate
CID 23681615
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
2-(2-methylbutanoyl)indene-1,3-dione
CID 70636763
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one (CID 14288141) is 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one.
What is the SMILES notation for 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one is CCC(C)C(=O)[C@@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one?
The InChIKey is BCUAQQCHLCMWGY-MDGPAFOCSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-9(2)11(14)13-12(15-13)10-7-5-4-6-8-10/h4-9,12-13H,3H2,1-2H3/t9?,12-,13+/m1/s1.
What are the key properties of 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one?
2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]butan-1-one is sourced from PubChem (CID 14288141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).