[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate

C13H15NO3 — CID 99790575

IUPAC[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
SMILESCC[C@H](CC#N)OC(=O)c1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-10(8-9-14)17-13(15)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyORGKNQUOSAETAO-SNVBAGLBSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds5

About [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate

[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate (PubChem CID 99790575) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
PubChem CID99790575
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate
SMILESCC[C@H](CC#N)OC(=O)c1ccccc1OC
InChIInChI=1S/C13H15NO3/c1-3-10(8-9-14)17-13(15)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1
InChIKeyORGKNQUOSAETAO-SNVBAGLBSA-N
XLogP2.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenoxy)pentanenitrile
CID 43367814
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-methoxybenzoate
CID 531550
1,3-bis[(2-methoxybenzoyl)oxy]propan-2-yl 2-hydroxybenzoate
CID 71068223
1-cyanobutan-2-yl 3-ethylpyridine-4-carboxylate
CID 91662318
pentan-3-yl 2-(2-ethoxyphenyl)benzoate
CID 118040088
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
3-(2-methoxybenzoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 67858828
ethane;methyl 2-methoxybenzoate
CID 178037044
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
(2-pentan-3-yloxycarbonyloxybenzoyl) 2-pentan-3-yloxycarbonyloxybenzenecarboperoxoate
CID 53244290

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate?
The IUPAC name of [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate (CID 99790575) is [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate is CC[C@H](CC#N)OC(=O)c1ccccc1OC.
What is the InChIKey of [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate?
The InChIKey is ORGKNQUOSAETAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-10(8-9-14)17-13(15)11-6-4-5-7-12(11)16-2/h4-7,10H,3,8H2,1-2H3/t10-/m1/s1.
What are the key properties of [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate?
[(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate has a molecular weight of 233.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-cyanobutan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 99790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).