4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C13H19NO5 — CID 11219404

IUPAC4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1COC
InChIInChI=1S/C13H19NO5/c1-4-7-19-13(16)14-6-5-10(12(15)18-3)8-11(14)9-17-2/h4-5,11H,1,6-9H2,2-3H3/t11-/m0/s1
InChIKeyZPQXNWOTTUPQDK-NSHDSACASA-N
MW269.30 g/mol
LogP1.13
Rot. Bonds5

About 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 11219404) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID11219404
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1COC
InChIInChI=1S/C13H19NO5/c1-4-7-19-13(16)14-6-5-10(12(15)18-3)8-11(14)9-17-2/h4-5,11H,1,6-9H2,2-3H3/t11-/m0/s1
InChIKeyZPQXNWOTTUPQDK-NSHDSACASA-N
XLogP1.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 11219404) is 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is C=CCOC(=O)N1CC=C(C(=O)OC)C[C@H]1COC.
What is the InChIKey of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is ZPQXNWOTTUPQDK-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO5/c1-4-7-19-13(16)14-6-5-10(12(15)18-3)8-11(14)9-17-2/h4-5,11H,1,6-9H2,2-3H3/t11-/m0/s1.
What are the key properties of 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-prop-2-enyl (2S)-2-(methoxymethyl)-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 11219404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).