Methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride

C₉H₁₆ClNO₂CAS 565456-77-1205.68 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₉H₁₆ClNO₂
Molar mass: 205.68 g/mol
Exact mass: 205.0870 Da
logP: 0.83Crippen estimate
Polar surface area: 38.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: S, R, Sin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reaction57.1% of notifiers
H361d Suspected of damaging the unborn child33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 21 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P272, P273, P280, P302+P352, P318, P319, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

565456-77-1

SMILES

CC1([C@@H]2[C@H]1[C@H](NC2)C(=O)OC)C.Cl

InChIKey

FKVUDBWXNAFSPB-MKXDVQRUSA-N

InChI

InChI=1S/C9H15NO2.ClH/c1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h5-7,10H,4H2,1-3H3;1H/t5-,6-,7-;/m0./s1

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Names and synonyms

1 names

Boceprevir intermediates

Work with Methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate 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

Similar compounds

Methyl azetidine-3-carboxylate hydrochloride100202-39-946 % similar (2R,4R)-4-Hydroxypyrrolidine-2-carboxylic acid methyl ester hydrochloride114676-59-443 % similar (S)-3-Methyl piperidine carboxylate hydrochloride164323-84-643 % similar cis-4-Hydroxy-L-proline methyl ester hydrochloride40126-30-543 % similar 4-Hydroxy-L-proline methyl ester hydrochloride40216-83-943 % similar N-Me-val-ome hcl3339-44-443 % similar O-tert-Butyl-L-serine methyl ester hydrochloride17114-97-542 % similar (R)-Methyl 2-amino-3-(tert-butoxy)propanoate hydrochloride78537-14-142 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(1-Piperidinyl)-2-(E)-butenoicacid hydrochloride197892-69-6

Elsewhere

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