2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate

C12H15NO4 — CID 131984492

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1=CCNC=C1
InChIInChI=1S/C12H15NO4/c1-9(2)11(14)16-7-8-17-12(15)10-3-5-13-6-4-10/h3-5,13H,1,6-8H2,2H3
InChIKeyDSRTWRBHFDQCDN-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.69
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate

2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate (PubChem CID 131984492) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate
PubChem CID131984492
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1=CCNC=C1
InChIInChI=1S/C12H15NO4/c1-9(2)11(14)16-7-8-17-12(15)10-3-5-13-6-4-10/h3-5,13H,1,6-8H2,2H3
InChIKeyDSRTWRBHFDQCDN-UHFFFAOYSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate (CID 131984492) is 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate is C=C(C)C(=O)OCCOC(=O)C1=CCNC=C1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate?
The InChIKey is DSRTWRBHFDQCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(2)11(14)16-7-8-17-12(15)10-3-5-13-6-4-10/h3-5,13H,1,6-8H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate?
2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 1,2-dihydropyridine-4-carboxylate is sourced from PubChem (CID 131984492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).