2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H19NO3 — CID 10751668

IUPAC2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C1=CCCN(C(=O)OCC(C)C)C1
InChIInChI=1S/C12H19NO3/c1-9(2)8-16-12(15)13-6-4-5-11(7-13)10(3)14/h5,9H,4,6-8H2,1-3H3
InChIKeyKIXBOCARBYOKAX-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.00
Rot. Bonds3

About 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate

2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10751668) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10751668
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C1=CCCN(C(=O)OCC(C)C)C1
InChIInChI=1S/C12H19NO3/c1-9(2)8-16-12(15)13-6-4-5-11(7-13)10(3)14/h5,9H,4,6-8H2,1-3H3
InChIKeyKIXBOCARBYOKAX-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10751668) is 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)C1=CCCN(C(=O)OCC(C)C)C1.
What is the InChIKey of 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KIXBOCARBYOKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)8-16-12(15)13-6-4-5-11(7-13)10(3)14/h5,9H,4,6-8H2,1-3H3.
What are the key properties of 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10751668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).