tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate

C14H19NO3 — CID 66337615

IUPACtert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
SMILESCc1ccnc(C(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19NO3/c1-9-6-7-15-11(8-9)12(16)10(2)13(17)18-14(3,4)5/h6-8,10H,1-5H3
InChIKeyWRGCCOWTXJESQK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate

tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate (PubChem CID 66337615) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
PubChem CID66337615
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate
SMILESCc1ccnc(C(=O)C(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H19NO3/c1-9-6-7-15-11(8-9)12(16)10(2)13(17)18-14(3,4)5/h6-8,10H,1-5H3
InChIKeyWRGCCOWTXJESQK-UHFFFAOYSA-N
XLogP2.55
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.55
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

2-bromo-1-(4-methyl-2-pyridinyl)propan-1-one
CID 71428246
(2S)-2-chloro-1-(4-methyl-2-pyridinyl)propan-1-one
CID 93494177
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
tert-butyl 2-methyl-3-oxo-3-pyridin-4-ylpropanoate
CID 66338711
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 2-methyl-3-(3-methylfuran-2-yl)-3-oxopropanoate
CID 104806436
methyl 4-methylpyridine-2-carboxylate
CID 10920693
3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one
CID 55265069
4-methyl-N'-propan-2-ylpyridine-2-carboximidamide
CID 63839801
tert-butyl 3-(4-fluorophenyl)-2-methyl-3-oxopropanoate
CID 66337972
tert-butyl 3-(3-bromo-4-methylphenyl)-2-methyl-3-oxopropanoate
CID 114015574
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate (CID 66337615) is tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate is Cc1ccnc(C(=O)C(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
The InChIKey is WRGCCOWTXJESQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-7-15-11(8-9)12(16)10(2)13(17)18-14(3,4)5/h6-8,10H,1-5H3.
What are the key properties of tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate?
tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate has a molecular weight of 249.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-(4-methyl-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 66337615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).