methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate

C11H15NO3 — CID 139521840

IUPACmethyl 1-butan-2-yl-6-oxopyridine-3-carboxylate
SMILESCCC(C)n1cc(C(=O)OC)ccc1=O
InChIInChI=1S/C11H15NO3/c1-4-8(2)12-7-9(11(14)15-3)5-6-10(12)13/h5-8H,4H2,1-3H3
InChIKeyZYDPLJFQSUCMQN-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.61
Rot. Bonds3

About methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate

methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate (PubChem CID 139521840) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butan-2-yl-6-oxopyridine-3-carboxylate
PubChem CID139521840
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 1-butan-2-yl-6-oxopyridine-3-carboxylate
SMILESCCC(C)n1cc(C(=O)OC)ccc1=O
InChIInChI=1S/C11H15NO3/c1-4-8(2)12-7-9(11(14)15-3)5-6-10(12)13/h5-8H,4H2,1-3H3
InChIKeyZYDPLJFQSUCMQN-UHFFFAOYSA-N
XLogP1.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate (CID 139521840) is methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate is CCC(C)n1cc(C(=O)OC)ccc1=O.
What is the InChIKey of methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate?
The InChIKey is ZYDPLJFQSUCMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-8(2)12-7-9(11(14)15-3)5-6-10(12)13/h5-8H,4H2,1-3H3.
What are the key properties of methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate?
methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butan-2-yl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 139521840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).