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

C₁₁H₁₁NO₃CAS 40203-94-9205.21 g/mol

Open in Covalent MOL file

Ester Isocyanate

Properties

Molecular formula: C₁₁H₁₁NO₃
Molar mass: 205.21 g/mol
Exact mass: 205.0739 Da
logP: 1.11Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H226 Flammable liquid and vapor92.9% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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 Methyl 3-phenyl-DL-alaninate 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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