2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid

C13H19NO5 — CID 175792869

IUPAC2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1COC(C#N)C1C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRPODEQVQNNUPNZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.36
Rot. Bonds4

About 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid

2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid (PubChem CID 175792869) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid
PubChem CID175792869
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1COC(C#N)C1C(C)(C)C(=O)O
InChIInChI=1S/C13H19NO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyRPODEQVQNNUPNZ-UHFFFAOYSA-N
XLogP1.36
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid 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 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid (CID 175792869) is 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1COC(C#N)C1C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid?
The InChIKey is RPODEQVQNNUPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid?
2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxypropan-2-yl)-5-cyanooxolan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175792869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).