ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate

C13H19NO4 — CID 15812049

IUPACethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)(C)C(=O)OC)C=C1
InChIInChI=1S/C13H19NO4/c1-5-18-12(16)14-8-6-10(7-9-14)13(2,3)11(15)17-4/h6-10H,5H2,1-4H3
InChIKeyKXGSALJXDLOQDW-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.30
Rot. Bonds3

About ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate

ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate (PubChem CID 15812049) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
PubChem CID15812049
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(C(C)(C)C(=O)OC)C=C1
InChIInChI=1S/C13H19NO4/c1-5-18-12(16)14-8-6-10(7-9-14)13(2,3)11(15)17-4/h6-10H,5H2,1-4H3
InChIKeyKXGSALJXDLOQDW-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate (CID 15812049) is ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(C(C)(C)C(=O)OC)C=C1.
What is the InChIKey of ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
The InChIKey is KXGSALJXDLOQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-18-12(16)14-8-6-10(7-9-14)13(2,3)11(15)17-4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate?
ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 15812049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).