tert-butyl 2-benzyl-2-methyl-3-oxobutanoate

C16H22O3 — CID 102300490

IUPACtert-butyl 2-benzyl-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(17)16(5,14(18)19-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyYNIOYWGAJONWOL-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 2-benzyl-2-methyl-3-oxobutanoate

tert-butyl 2-benzyl-2-methyl-3-oxobutanoate (PubChem CID 102300490) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 2-benzyl-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-2-methyl-3-oxobutanoate
PubChem CID102300490
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl 2-benzyl-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-12(17)16(5,14(18)19-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3
InChIKeyYNIOYWGAJONWOL-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.17
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

tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]-2-methyl-3-oxobutanoate
CID 139712070
1-O-tert-butyl 3-O-[(3-phenylphenyl)methyl] (2S)-2-benzyl-2-methylpropanedioate
CID 71723785
tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate
CID 164682657
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
1-O-tert-butyl 7-O-methyl (2R)-2-acetyl-2-benzyl-4-oxoheptanedioate
CID 101091968
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-2-methyl-3-oxobutanoate?
The IUPAC name of tert-butyl 2-benzyl-2-methyl-3-oxobutanoate (CID 102300490) is tert-butyl 2-benzyl-2-methyl-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-benzyl-2-methyl-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-benzyl-2-methyl-3-oxobutanoate is CC(=O)C(C)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-2-methyl-3-oxobutanoate?
The InChIKey is YNIOYWGAJONWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(17)16(5,14(18)19-15(2,3)4)11-13-9-7-6-8-10-13/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl 2-benzyl-2-methyl-3-oxobutanoate?
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate has a molecular weight of 262.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-2-methyl-3-oxobutanoate is sourced from PubChem (CID 102300490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).