cis-Zhprome

C14H17NO5CAS 57653-35-7279.29 g/mol

Open in Covalent MOL file
OONOOOH
AlcoholCarbamateEster

Properties

Molecular formula
C14H17NO5
Molar mass
279.29 g/mol
Exact mass
279.1107 Da
logP
0.93Crippen estimate
Polar surface area
76.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
57653-35-7
SMILES
COC(=O)[C@@H]1C[C@@H](CN1C(=O)OCC2=CC=CC=C2)O
InChIKey
VVKAGQHUUDRPOI-RYUDHWBXSA-N
InChI
InChI=1S/C14H17NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12-/m0/s1

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Names and synonyms

1 names
  • (2S,4S)-1-Benzyl 2-methyl 4-hydroxypyrrolidine-1,2-dicarboxylate

Work with cis-Zhprome

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.

2-Methyl 1-(phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate64187-48-0Diastereomer

Similar compounds

1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate13504-85-370 % similar (2S,4S)-1-((Benzyloxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid13504-86-470 % similar Z-trans-4-Hydroxy-L-prolinol95687-41-562 % similar 1-Benzyl 2-methyl piperazine-1,2-dicarboxylate126937-43-760 % similar Methyl 1-cbz-azetidine-3-carboxylate757239-60-459 % similar N-Boc-cis-4-hydroxy-L-proline methyl ester102195-79-958 % similar (2R,4R)-4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester114676-69-658 % similar 1-tert-Butyl 2-methyl (2R,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate135042-17-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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