(1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid

C₆H₉NO₂CAS 22255-16-9127.14 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₆H₉NO₂
Molar mass: 127.14 g/mol
Exact mass: 127.0633 Da
logP: -0.32Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1
Stereocentres: S, R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

22255-16-9

SMILES

O=C(O)[C@H]1NC[C@@H]2C[C@@H]21

InChIKey

JBDOTWVUXVXVDR-YUPRTTJUSA-N

InChI

InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5-/m0/s1

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Names and synonyms

8 names

3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, (1S,2S,5R)-
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, [1S-(1α,2α,5α)]-
3-Azabicyclo[3.1.0]hexane-2-carboxylic acid, L-cis-
exo-3,4-Methanoproline
cis-3,4-Methano-L-proline
Cis(exo)-3,4-Methano-L-proline
Exo(cis)-3,4-Methano-L-proline
(1R,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid

Work with (1S,2S,5R)-3-Azabicyclo[3.1.0]hexane-2-carboxylic acid

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

(4S)-4-Cyclohexyl-L-proline103201-78-144 % similar cis-4-Hydroxy-D-proline2584-71-642 % similar (2R,4S)-4-Hydroxypyrrolidine-2-carboxylic acid3398-22-942 % similar Hydroxyproline51-35-442 % similar cis-4-Hydroxy-L-proline618-27-942 % similar trans-3-Hydroxy-L-proline4298-08-241 % similar trans-4-Cyclohexyl-L-proline monohydrochloride90657-55-941 % similar (2R,4S)-4-Fluoropyrrolidine-2-carboxylic acid131176-02-840 % similar

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

Same formula

1-Methylethyl 2-cyanoacetate13361-30-3 (1R,4S)-4-Aminocyclopent-2-ene-1-carboxylic acid134003-04-6 Propyl cyanoacetate14447-15-5 Ethyl 2-cyanopropanoate1572-99-2 3,5-Dimethyl-4-isoxazolemethanol19788-36-4 α-(Aminomethyl)-2-furanmethanol2745-22-4 5-Ethoxy-4-methyloxazole5006-20-2 1-Acetyl-2-pyrrolidone932-17-2

Elsewhere

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