ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate

C12H19NO3 — CID 42645905

IUPACethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=O)CC1C(C)CC
InChIInChI=1S/C12H19NO3/c1-4-9(3)11-8-10(14)6-7-13(11)12(15)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyHCVZPDYDGQSQBA-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.35
Rot. Bonds3

About ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate

ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 42645905) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID42645905
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=O)CC1C(C)CC
InChIInChI=1S/C12H19NO3/c1-4-9(3)11-8-10(14)6-7-13(11)12(15)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3
InChIKeyHCVZPDYDGQSQBA-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 42645905) is ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate is CCOC(=O)N1C=CC(=O)CC1C(C)CC.
What is the InChIKey of ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is HCVZPDYDGQSQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-9(3)11-8-10(14)6-7-13(11)12(15)16-5-2/h6-7,9,11H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate?
ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-yl-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 42645905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).