cis-4-Hydroxy-L-proline methyl ester hydrochloride

C₆H₁₂ClNO₃CAS 40126-30-5181.62 g/mol

Open in Covalent MOL file

Alcohol Ester Secondary amine

Properties

Molecular formula: C₆H₁₂ClNO₃
Molar mass: 181.62 g/mol
Exact mass: 181.0506 Da
logP: -0.70Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H228 Flammable solid33.3% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

40126-30-5

SMILES

COC(=O)[C@@H]1C[C@@H](CN1)O.Cl

InChIKey

KLGSHNXEUZOKHH-FHAQVOQBSA-N

InChI

InChI=1S/C6H11NO3.ClH/c1-10-6(9)5-2-4(8)3-7-5;/h4-5,7-8H,2-3H2,1H3;1H/t4-,5-;/m0./s1

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Names and synonyms

1 names

H-cis-Hyp-ome hcl

Work with cis-4-Hydroxy-L-proline methyl ester hydrochloride

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid methyl ester hydrochloride114676-59-4Enantiomer 4-Hydroxy-L-proline methyl ester hydrochloride40216-83-9Diastereomer

Similar compounds

Hydroxyproline ethyl ester hydrochloride33996-30-468 % similar Methyl Aziridine-2-carboxylate (stabilized with HQ)5950-34-559 % similar (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid hydrochloride142347-81-756 % similar (2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid hydrochloride77449-94-656 % similar H-Hyp-obzl hcl62147-27-755 % similar Methyl prolinate hydrochloride2133-40-653 % similar (R)-Proline methyl ester hydrochloride65365-28-853 % similar H-Dl-pro-ome hcl79397-50-553 % similar

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

Same formula

Methyl 5-aminolevulinate hydrochloride79416-27-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook