methyl 2-[(1R)-1-cyanoethyl]benzoate

C11H11NO2 — CID 146001416

IUPACmethyl 2-[(1R)-1-cyanoethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](C)C#N
InChIInChI=1S/C11H11NO2/c1-8(7-12)9-5-3-4-6-10(9)11(13)14-2/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyYRVCJKRNTSXPCI-QMMMGPOBSA-N
MW189.21 g/mol
LogP2.10
Rot. Bonds2

About methyl 2-[(1R)-1-cyanoethyl]benzoate

methyl 2-[(1R)-1-cyanoethyl]benzoate (PubChem CID 146001416) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-[(1R)-1-cyanoethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1R)-1-cyanoethyl]benzoate
PubChem CID146001416
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-[(1R)-1-cyanoethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](C)C#N
InChIInChI=1S/C11H11NO2/c1-8(7-12)9-5-3-4-6-10(9)11(13)14-2/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyYRVCJKRNTSXPCI-QMMMGPOBSA-N
XLogP2.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R)-1-cyanoethyl]benzoate 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

methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
2-[2-(cyclopropanecarbonyl)phenyl]propanenitrile
CID 23499878
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 2-[(1S)-1-amino-4-methylpentyl]benzoate
CID 171230692
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate
CID 129410863

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-cyanoethyl]benzoate?
The IUPAC name of methyl 2-[(1R)-1-cyanoethyl]benzoate (CID 146001416) is methyl 2-[(1R)-1-cyanoethyl]benzoate.
What is the SMILES notation for methyl 2-[(1R)-1-cyanoethyl]benzoate?
The canonical SMILES for methyl 2-[(1R)-1-cyanoethyl]benzoate is COC(=O)c1ccccc1[C@@H](C)C#N.
What is the InChIKey of methyl 2-[(1R)-1-cyanoethyl]benzoate?
The InChIKey is YRVCJKRNTSXPCI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(7-12)9-5-3-4-6-10(9)11(13)14-2/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of methyl 2-[(1R)-1-cyanoethyl]benzoate?
methyl 2-[(1R)-1-cyanoethyl]benzoate has a molecular weight of 189.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-1-cyanoethyl]benzoate is sourced from PubChem (CID 146001416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).