trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate

C11H15NO6 — CID 11128953

IUPACtrimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate
SMILESCOC(=O)C1=CN[C@H](C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C11H15NO6/c1-16-9(13)6-4-8(11(15)18-3)12-5-7(6)10(14)17-2/h5-6,8,12H,4H2,1-3H3/t6-,8+/m1/s1
InChIKeyMQPOYRDIUDBUFX-SVRRBLITSA-N
MW257.24 g/mol
LogP-0.63
Rot. Bonds3

About trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate

trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate (PubChem CID 11128953) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate
PubChem CID11128953
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nametrimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate
SMILESCOC(=O)C1=CN[C@H](C(=O)OC)C[C@H]1C(=O)OC
InChIInChI=1S/C11H15NO6/c1-16-9(13)6-4-8(11(15)18-3)12-5-7(6)10(14)17-2/h5-6,8,12H,4H2,1-3H3/t6-,8+/m1/s1
InChIKeyMQPOYRDIUDBUFX-SVRRBLITSA-N
XLogP-0.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate?
The IUPAC name of trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate (CID 11128953) is trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate.
What is the SMILES notation for trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate?
The canonical SMILES for trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate is COC(=O)C1=CN[C@H](C(=O)OC)C[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate?
The InChIKey is MQPOYRDIUDBUFX-SVRRBLITSA-N. The full InChI is InChI=1S/C11H15NO6/c1-16-9(13)6-4-8(11(15)18-3)12-5-7(6)10(14)17-2/h5-6,8,12H,4H2,1-3H3/t6-,8+/m1/s1.
What are the key properties of trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate?
trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate has a molecular weight of 257.24 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate is sourced from PubChem (CID 11128953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).