triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate

C17H23NO6 — CID 6710382

IUPACtriethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1
InChIInChI=1S/C17H23NO6/c1-4-22-14(19)10-17(16(21)24-6-3,11-15(20)23-5-2)13-8-7-9-18-12-13/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyURHHEHSZOVZLOC-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.79
Rot. Bonds9

About triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate

triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate (PubChem CID 6710382) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
PubChem CID6710382
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nametriethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1
InChIInChI=1S/C17H23NO6/c1-4-22-14(19)10-17(16(21)24-6-3,11-15(20)23-5-2)13-8-7-9-18-12-13/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyURHHEHSZOVZLOC-UHFFFAOYSA-N
XLogP1.79
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181
3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
CID 70347165
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 2-methoxy-2-(2-methylphenyl)-2-pyridin-3-ylacetate
CID 54223588
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
ethyl 2-[2-(diethylamino)ethylamino]-2-pyridin-3-ylpropanoate
CID 60992807
ethyl propanoate;pyridin-3-amine;dihydrochloride
CID 174751108
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
methyl 4-amino-3-methyl-3-pyridin-3-ylbutanoate
CID 66098092

Frequently Asked Questions

What is the IUPAC name of triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate (CID 6710382) is triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate is CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)c1cccnc1.
What is the InChIKey of triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate?
The InChIKey is URHHEHSZOVZLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-4-22-14(19)10-17(16(21)24-6-3,11-15(20)23-5-2)13-8-7-9-18-12-13/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate?
triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.79, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6710382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).