benzyl (2R)-2-methyl-3-oxobutanoate

C12H14O3 — CID 101065434

IUPACbenzyl (2R)-2-methyl-3-oxobutanoate
SMILESCC(=O)[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyOKNHVWOSKITDKX-SECBINFHSA-N
MW206.24 g/mol
LogP1.95
Rot. Bonds4

About benzyl (2R)-2-methyl-3-oxobutanoate

benzyl (2R)-2-methyl-3-oxobutanoate (PubChem CID 101065434) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is benzyl (2R)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-methyl-3-oxobutanoate
PubChem CID101065434
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namebenzyl (2R)-2-methyl-3-oxobutanoate
SMILESCC(=O)[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyOKNHVWOSKITDKX-SECBINFHSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
CID 11045191
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
dibenzyl 2-acetyl-4-(1-hydroxyethylidene)-3-methylpentanedioate
CID 134117449
benzyl acetate
CID 8785
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-methyl-3-oxobutanoate?
The IUPAC name of benzyl (2R)-2-methyl-3-oxobutanoate (CID 101065434) is benzyl (2R)-2-methyl-3-oxobutanoate.
What is the SMILES notation for benzyl (2R)-2-methyl-3-oxobutanoate?
The canonical SMILES for benzyl (2R)-2-methyl-3-oxobutanoate is CC(=O)[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-methyl-3-oxobutanoate?
The InChIKey is OKNHVWOSKITDKX-SECBINFHSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of benzyl (2R)-2-methyl-3-oxobutanoate?
benzyl (2R)-2-methyl-3-oxobutanoate has a molecular weight of 206.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101065434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).