(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate

C13H17NO3 — CID 174998707

IUPAC(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)Cc1ccccn1
InChIInChI=1S/C13H17NO3/c1-10(15)8-12(16)17-13(2,3)9-11-6-4-5-7-14-11/h4-7H,8-9H2,1-3H3
InChIKeyXAQYXTLNJCLTHY-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds5

About (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate

(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate (PubChem CID 174998707) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
PubChem CID174998707
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)Cc1ccccn1
InChIInChI=1S/C13H17NO3/c1-10(15)8-12(16)17-13(2,3)9-11-6-4-5-7-14-11/h4-7H,8-9H2,1-3H3
InChIKeyXAQYXTLNJCLTHY-UHFFFAOYSA-N
XLogP1.92
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propanamide;pyridin-2-ylmethyl 3-oxobutanoate
CID 175608980
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
CID 130514083
2-methyl-2-(pyridin-2-ylmethyl)pentanoic acid
CID 79426104
tert-butyl 2-(2-pyridin-2-ylethylamino)acetate
CID 60680814
(2-methyl-4-oxopentan-2-yl) 3-oxobutanoate
CID 12956279
[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
CID 54417005
2,2-dimethyl-N,N'-bis(pyridin-2-ylmethyl)propanediamide
CID 108963334
tert-butyl 3-(pyridin-2-ylmethoxy)propanoate
CID 14833129
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375
2-amino-2-methyl-N-phenyl-3-pyridin-2-ylpropanamide
CID 68993510
2,2-dimethyl-N-(pyridin-2-ylmethoxy)propanamide
CID 86795436

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate?
The IUPAC name of (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate (CID 174998707) is (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate.
What is the SMILES notation for (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate?
The canonical SMILES for (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate is CC(=O)CC(=O)OC(C)(C)Cc1ccccn1.
What is the InChIKey of (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate?
The InChIKey is XAQYXTLNJCLTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)8-12(16)17-13(2,3)9-11-6-4-5-7-14-11/h4-7H,8-9H2,1-3H3.
What are the key properties of (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate?
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate has a molecular weight of 235.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate is sourced from PubChem (CID 174998707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).