tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate

C11H14ClNO3 — CID 133059977

IUPACtert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)cc(Cl)c1=O
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(15)7-5-8(12)9(14)13(4)6-7/h5-6H,1-4H3
InChIKeyYFKKOVHHBCDGSC-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.99
Rot. Bonds1

About tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate

tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 133059977) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
PubChem CID133059977
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Nametert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
SMILESCn1cc(C(=O)OC(C)(C)C)cc(Cl)c1=O
InChIInChI=1S/C11H14ClNO3/c1-11(2,3)16-10(15)7-5-8(12)9(14)13(4)6-7/h5-6H,1-4H3
InChIKeyYFKKOVHHBCDGSC-UHFFFAOYSA-N
XLogP1.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate (CID 133059977) is tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate is Cn1cc(C(=O)OC(C)(C)C)cc(Cl)c1=O.
What is the InChIKey of tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is YFKKOVHHBCDGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-11(2,3)16-10(15)7-5-8(12)9(14)13(4)6-7/h5-6H,1-4H3.
What are the key properties of tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate?
tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 243.69 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 133059977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).