4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C12H11NO4 — CID 7239616

IUPAC4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C12H11NO4/c1-8(7-13)17-12(15)10-5-3-9(4-6-10)11(14)16-2/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyLBZGGDYXXMKJLZ-MRVPVSSYSA-N
MW233.22 g/mol
LogP1.54
Rot. Bonds3

About 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7239616) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7239616
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)O[C@H](C)C#N)cc1
InChIInChI=1S/C12H11NO4/c1-8(7-13)17-12(15)10-5-3-9(4-6-10)11(14)16-2/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyLBZGGDYXXMKJLZ-MRVPVSSYSA-N
XLogP1.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
1-cyanoethyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501215
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
1-cyanoethyl methyl carbonate
CID 87981659
bis[(1S)-1-cyanoethyl] pyridine-2,6-dicarboxylate
CID 7979796
methyl 4-[cyano(fluoro)methoxy]benzoate
CID 168787298
methyl 4-cyanatobenzoate
CID 54315897
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7239616) is 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)O[C@H](C)C#N)cc1.
What is the InChIKey of 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is LBZGGDYXXMKJLZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(7-13)17-12(15)10-5-3-9(4-6-10)11(14)16-2/h3-6,8H,1-2H3/t8-/m1/s1.
What are the key properties of 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1R)-1-cyanoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7239616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).