2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

C14H21NO9 — CID 175349372

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN(C)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO2.C6H8O7/c1-9-5-3-4-7(6-9)8(10)11-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,3,5-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWDCXIZPPLREGMJ-UHFFFAOYSA-N
MW347.32 g/mol
LogP-0.83
Rot. Bonds6

About 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 175349372) has the molecular formula C14H21NO9 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID175349372
Molecular FormulaC14H21NO9
Molecular Weight347.32 g/mol
Exact Mass347.12
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN(C)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO2.C6H8O7/c1-9-5-3-4-7(6-9)8(10)11-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,3,5-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWDCXIZPPLREGMJ-UHFFFAOYSA-N
XLogP-0.83
TPSA161.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 175349372) is 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CCCN(C)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WDCXIZPPLREGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.C6H8O7/c1-9-5-3-4-7(6-9)8(10)11-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,3,5-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 347.32 g/mol, XLogP of -0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 175349372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).