dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate

C15H23NO4 — CID 101137432

IUPACdipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate
SMILESCC(C)OC(=O)[C@]1(C)C=C[C@@](C)(C(=O)OC(C)C)N=C1
InChIInChI=1S/C15H23NO4/c1-10(2)19-12(17)14(5)7-8-15(6,16-9-14)13(18)20-11(3)4/h7-11H,1-6H3/t14-,15+/m1/s1
InChIKeyFLLUKLXQXCIUPY-CABCVRRESA-N
MW281.35 g/mol
LogP2.30
Rot. Bonds4

About dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate

dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate (PubChem CID 101137432) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate
PubChem CID101137432
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namedipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate
SMILESCC(C)OC(=O)[C@]1(C)C=C[C@@](C)(C(=O)OC(C)C)N=C1
InChIInChI=1S/C15H23NO4/c1-10(2)19-12(17)14(5)7-8-15(6,16-9-14)13(18)20-11(3)4/h7-11H,1-6H3/t14-,15+/m1/s1
InChIKeyFLLUKLXQXCIUPY-CABCVRRESA-N
XLogP2.30
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate?
The IUPAC name of dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate (CID 101137432) is dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate is CC(C)OC(=O)[C@]1(C)C=C[C@@](C)(C(=O)OC(C)C)N=C1.
What is the InChIKey of dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate?
The InChIKey is FLLUKLXQXCIUPY-CABCVRRESA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)19-12(17)14(5)7-8-15(6,16-9-14)13(18)20-11(3)4/h7-11H,1-6H3/t14-,15+/m1/s1.
What are the key properties of dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate?
dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (2S,5R)-2,5-dimethylpyridine-2,5-dicarboxylate is sourced from PubChem (CID 101137432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).