(2S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

C₇H₉ClN₂OCAS 207557-35-5172.61 g/mol

Open in Covalent MOL file

Alkyl halide Amide Nitrile

Properties

Molecular formula: C₇H₉ClN₂O
Molar mass: 172.61 g/mol
Exact mass: 172.0403 Da
Melting point: 52–53 °C
logP: 0.74Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction85.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

207557-35-5

SMILES

N#C[C@@H]1CCCN1C(=O)CCl

InChIKey

YCWRPKBYQZOLCD-LURJTMIESA-N

InChI

InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile
2-Pyrrolidinecarbonitrile, 1-(2-chloroacetyl)-, (2S)-
2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)-
(2S)-1-(2-Chloroacetyl)-2-pyrrolidinecarbonitrile
1-Chloroacetyl-2-(S)-cyanopyrrolidine
(2S)-1-Chloroacetylpyrrolidine-2-carbonitrile
(2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile
(2S)-N-Chloroacetyl-2-cyanopyrrolidine
1-(2-Chloroacetyl)-(2S)-pyrrolidine carbonitrile
(S)-1-(Chloroacetyl)pyrrolidine-2-carbonitrile
2-Pyrrolidinecarbonitrile 1-(2-chloroacetyl)-, (2S)-

Work with (2S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

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

1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate144688-70-050 % similar (S)-1-Boc-2-cyanopyrrolidine228244-04-050 % similar (R)-1-Boc-2-cyanopyrrolidine228244-20-050 % similar (S)-1-(2-Chloroacetyl)pyrrolidine-2-carboxamide214398-99-949 % similar 1-(2-Chloroacetyl)-L-proline23500-10-949 % similar Vildagliptin274901-16-547 % similar tert-Butyl 2-cyanopiperidine-1-carboxylate153749-89-445 % similar 2-Chloro-1-(1-pyrrolidinyl)ethanone20266-00-638 % similar

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

Same formula

1-Methylnicotinamide chloride1005-24-9 p-Hydroxybenzamidine monohydrochloride38148-63-9 1-(Carbamoylmethyl)pyridinium Chloride41220-29-5 Pralidoxime chloride51-15-0

Elsewhere

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