methyl (2R)-2-isocyanato-3-phenylpropanoate

C11H11NO3 — CID 6558897

IUPACmethyl (2R)-2-isocyanato-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N=C=O
InChIInChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1
InChIKeyJOTMMIYKEOOTNZ-SNVBAGLBSA-N
MW205.21 g/mol
LogP1.11
Rot. Bonds4

About methyl (2R)-2-isocyanato-3-phenylpropanoate

methyl (2R)-2-isocyanato-3-phenylpropanoate (PubChem CID 6558897) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is methyl (2R)-2-isocyanato-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-isocyanato-3-phenylpropanoate
PubChem CID6558897
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Namemethyl (2R)-2-isocyanato-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N=C=O
InChIInChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1
InChIKeyJOTMMIYKEOOTNZ-SNVBAGLBSA-N
XLogP1.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze methyl (2R)-2-isocyanato-3-phenylpropanoate 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 methyl (2R)-2-isocyanato-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-isocyanato-3-phenylpropanoate (CID 6558897) is methyl (2R)-2-isocyanato-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-isocyanato-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-isocyanato-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N=C=O.
What is the InChIKey of methyl (2R)-2-isocyanato-3-phenylpropanoate?
The InChIKey is JOTMMIYKEOOTNZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11NO3/c1-15-11(14)10(12-8-13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-isocyanato-3-phenylpropanoate?
methyl (2R)-2-isocyanato-3-phenylpropanoate has a molecular weight of 205.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-isocyanato-3-phenylpropanoate is sourced from PubChem (CID 6558897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).