tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate

C13H19NO3 — CID 20587964

IUPACtert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate
SMILESCc1ccc(C)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H19NO3/c1-9-6-7-10(2)14(12(9)16)8-11(15)17-13(3,4)5/h6-7H,8H2,1-5H3
InChIKeyXUVLKWBTLCFTPS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate

tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate (PubChem CID 20587964) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate
PubChem CID20587964
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate
SMILESCc1ccc(C)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C13H19NO3/c1-9-6-7-10(2)14(12(9)16)8-11(15)17-13(3,4)5/h6-7H,8H2,1-5H3
InChIKeyXUVLKWBTLCFTPS-UHFFFAOYSA-N
XLogP1.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate (CID 20587964) is tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate is Cc1ccc(C)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate?
The InChIKey is XUVLKWBTLCFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-7-10(2)14(12(9)16)8-11(15)17-13(3,4)5/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate?
tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate has a molecular weight of 237.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,6-dimethyl-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 20587964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).