methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate

C12H15NO4 — CID 13382562

IUPACmethyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(OC(C)=O)=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO4/c1-4-6-10-11(17-9(2)14)7-5-8-13(10)12(15)16-3/h4-5,7-8,10H,1,6H2,2-3H3
InChIKeyPRAMMEIPIFUJDU-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.97
Rot. Bonds3

About methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate

methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate (PubChem CID 13382562) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate
PubChem CID13382562
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C(OC(C)=O)=CC=CN1C(=O)OC
InChIInChI=1S/C12H15NO4/c1-4-6-10-11(17-9(2)14)7-5-8-13(10)12(15)16-3/h4-5,7-8,10H,1,6H2,2-3H3
InChIKeyPRAMMEIPIFUJDU-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(acetyloxymethyl)-2H-pyridine-1-carboxylate
CID 11321791
methyl 2-prop-2-enyl-3-(4-trimethylsilylbut-2-ynoyloxy)-2H-pyridine-1-carboxylate
CID 10903744

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate (CID 13382562) is methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate is C=CCC1C(OC(C)=O)=CC=CN1C(=O)OC.
What is the InChIKey of methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate?
The InChIKey is PRAMMEIPIFUJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-6-10-11(17-9(2)14)7-5-8-13(10)12(15)16-3/h4-5,7-8,10H,1,6H2,2-3H3.
What are the key properties of methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate?
methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-prop-2-enyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).