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Methyl (S)-2-Isocyanato-3-phenylpropionate

C11H11NO3CAS 40203-94-9205.21 g/mol

Open in Covalent MOL file
OONO
EsterIsocyanate

Properties

Molecular formula
C11H11NO3
Molar mass
205.21 g/mol
Exact mass
205.0739 Da
logP
1.11Crippen estimate
Polar surface area
55.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
40203-94-9
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)N=C=O
InChIKey
JOTMMIYKEOOTNZ-JTQLQIEISA-N
InChI
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-/m0/s1

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Names and synonyms

1 names
  • (S)-2-Isocyanato-3-phenylpropionic acid methyl ester

Work with Methyl (S)-2-Isocyanato-3-phenylpropionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl (αS)-α-hydroxybenzenepropanoate13673-95-555 % similar Phenylalanine methyl ester2577-90-455 % similar Methyl (R)-2-hydroxy-3-phenylpropionate27000-00-655 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-651 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-851 % similar Methyl L-phenylalaninate hydrochloride7524-50-751 % similar N-[(Phenylmethoxy)carbonyl]-L-tyrosine methyl ester13512-31-750 % similar Aspartame22839-47-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(S)-1-Benzyl-3-hydroxypyrrolidine-2,5-dione101469-91-4 Methyl 4-methoxy-1H-indole-2-carboxylate111258-23-2 Rel-(3R,4S)-3-(Acetyloxy)-4-phenyl-2-azetidinone133066-59-8 6,7-Dimethoxy-4-hydroxyquinoline13425-93-9 (2Z)-4-Oxo-4-[(phenylmethyl)amino]-2-butenoic acid15329-69-8 Ethyl 5-aminobenzofuran-2-carboxylate174775-48-5 7-Amino-4-(methoxymethyl)-2H-chromen-2-one175205-10-4 Indole-3-lactic acid1821-52-9

Elsewhere

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