trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate

C16H19NO8 — CID 101445777

IUPACtrimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate
SMILESCOC(=O)CCC(C(=O)OC)(C(=O)OC)c1cnccc1C(=O)OC
InChIInChI=1S/C16H19NO8/c1-22-12(18)5-7-16(14(20)24-3,15(21)25-4)11-9-17-8-6-10(11)13(19)23-2/h6,8-9H,5,7H2,1-4H3
InChIKeyLOHUIPKFMOYWOW-UHFFFAOYSA-N
MW353.33 g/mol
LogP0.41
Rot. Bonds7

About trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate

trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate (PubChem CID 101445777) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate
PubChem CID101445777
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Nametrimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate
SMILESCOC(=O)CCC(C(=O)OC)(C(=O)OC)c1cnccc1C(=O)OC
InChIInChI=1S/C16H19NO8/c1-22-12(18)5-7-16(14(20)24-3,15(21)25-4)11-9-17-8-6-10(11)13(19)23-2/h6,8-9H,5,7H2,1-4H3
InChIKeyLOHUIPKFMOYWOW-UHFFFAOYSA-N
XLogP0.41
TPSA118.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-methoxy-2-oxoethyl)carbamoyl]pyridine-4-carboxylate
CID 70432942
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
CID 158055243
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859
methyl 2-[(3-hydroxypyridine-4-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 81443513

Frequently Asked Questions

What is the IUPAC name of trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate (CID 101445777) is trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate is COC(=O)CCC(C(=O)OC)(C(=O)OC)c1cnccc1C(=O)OC.
What is the InChIKey of trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate?
The InChIKey is LOHUIPKFMOYWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8/c1-22-12(18)5-7-16(14(20)24-3,15(21)25-4)11-9-17-8-6-10(11)13(19)23-2/h6,8-9H,5,7H2,1-4H3.
What are the key properties of trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate?
trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate has a molecular weight of 353.33 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1-(4-methoxycarbonyl-3-pyridinyl)propane-1,1,3-tricarboxylate is sourced from PubChem (CID 101445777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).