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

C13H19NO4 — CID 10912041

IUPAC4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-11(9-10(14)3)12(15)17-5-2/h4,9-10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyHCJDPLMVCMRMQF-JTQLQIEISA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds4

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

4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 10912041) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID10912041
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-11(9-10(14)3)12(15)17-5-2/h4,9-10H,1,5-8H2,2-3H3/t10-/m0/s1
InChIKeyHCJDPLMVCMRMQF-JTQLQIEISA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate with MolForge

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Related Compounds

ethyl 3-but-3-enylcyclopentene-1-carboxylate
CID 10845499
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CID 566021
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CID 86592536
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
prop-2-enyl (2S,4S)-2-[[(5-ethoxycarbonylthiophene-2-carbonyl)amino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 59048576
4-methylidene-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 167731596
prop-2-enyl 4-ethyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 70121073
ethane;prop-2-enyl (1R)-6,7-dimethyl-1-(2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143815522
prop-2-enyl (2R)-2-methyl-4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)-2,5-dihydropyrrole-1-carboxylate
CID 90979785
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
prop-2-enyl 2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141053851
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 10912041) is 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is C=CCOC(=O)N1CCC(C(=O)OCC)=C[C@@H]1C.
What is the InChIKey of 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is HCJDPLMVCMRMQF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-8-18-13(16)14-7-6-11(9-10(14)3)12(15)17-5-2/h4,9-10H,1,5-8H2,2-3H3/t10-/m0/s1.
What are the key properties of 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-prop-2-enyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 10912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).