dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate

C14H21NO6 — CID 102386220

IUPACdimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
SMILESCCC1=CCCN(C(=O)OC)C1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21NO6/c1-5-9-7-6-8-15(14(18)21-4)11(9)10(12(16)19-2)13(17)20-3/h7,10-11H,5-6,8H2,1-4H3
InChIKeyCZHYHSUHRUSCLK-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.13
Rot. Bonds4

About dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate

dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate (PubChem CID 102386220) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
PubChem CID102386220
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namedimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
SMILESCCC1=CCCN(C(=O)OC)C1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21NO6/c1-5-9-7-6-8-15(14(18)21-4)11(9)10(12(16)19-2)13(17)20-3/h7,10-11H,5-6,8H2,1-4H3
InChIKeyCZHYHSUHRUSCLK-UHFFFAOYSA-N
XLogP1.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The IUPAC name of dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate (CID 102386220) is dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The canonical SMILES for dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate is CCC1=CCCN(C(=O)OC)C1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The InChIKey is CZHYHSUHRUSCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-9-7-6-8-15(14(18)21-4)11(9)10(12(16)19-2)13(17)20-3/h7,10-11H,5-6,8H2,1-4H3.
What are the key properties of dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate has a molecular weight of 299.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate is sourced from PubChem (CID 102386220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).