ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate

C12H17NO3 — CID 67056855

IUPACethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(C(C)(C)C)c1
InChIInChI=1S/C12H17NO3/c1-5-16-11(15)9-6-7-10(14)13(8-9)12(2,3)4/h6-8H,5H2,1-4H3
InChIKeyKLUWFSAVNHBHHI-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.78
Rot. Bonds2

About ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate

ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate (PubChem CID 67056855) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
PubChem CID67056855
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 1-tert-butyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(C(C)(C)C)c1
InChIInChI=1S/C12H17NO3/c1-5-16-11(15)9-6-7-10(14)13(8-9)12(2,3)4/h6-8H,5H2,1-4H3
InChIKeyKLUWFSAVNHBHHI-UHFFFAOYSA-N
XLogP1.78
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 1-(2-methylphenyl)-6-oxopyridine-3-carboxylate
CID 11499855
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 1-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-6-oxopyridine-3-carboxylate
CID 142623389
ethyl 1-methyl-2-oxoquinoline-7-carboxylate
CID 121231685
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate (CID 67056855) is ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1ccc(=O)n(C(C)(C)C)c1.
What is the InChIKey of ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate?
The InChIKey is KLUWFSAVNHBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-16-11(15)9-6-7-10(14)13(8-9)12(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate?
ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 67056855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).