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

C11H17NO3 — CID 121224594

IUPACethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=O)CC1C(C)C
InChIInChI=1S/C11H17NO3/c1-4-15-11(14)12-6-5-9(13)7-10(12)8(2)3/h5-6,8,10H,4,7H2,1-3H3
InChIKeyZEHUKQXZWUHSKJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.96
Rot. Bonds2

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

ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate (PubChem CID 121224594) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate
PubChem CID121224594
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(=O)CC1C(C)C
InChIInChI=1S/C11H17NO3/c1-4-15-11(14)12-6-5-9(13)7-10(12)8(2)3/h5-6,8,10H,4,7H2,1-3H3
InChIKeyZEHUKQXZWUHSKJ-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate (CID 121224594) is ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate is CCOC(=O)N1C=CC(=O)CC1C(C)C.
What is the InChIKey of ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is ZEHUKQXZWUHSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-15-11(14)12-6-5-9(13)7-10(12)8(2)3/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate?
ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-propan-2-yl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 121224594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).