(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid

C₁₂H₁₉NO₄CAS 291775-59-2241.29 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid

Properties

Molecular formula: C₁₂H₁₉NO₄
Molar mass: 241.29 g/mol
Exact mass: 241.1314 Da
logP: 1.86Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1
Stereocentres: R, S, Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers
H360 May damage fertility or the unborn child97.6% of notifiers
H400 Very toxic to aquatic life97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

291775-59-2

SMILES

CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O

InChIKey

IFAMSTPTNRJBRG-YIZRAAEISA-N

InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8+,9-/m0/s1

Weigh it out

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

Names and synonyms

3 names

2-(1,1-Dimethylethyl) (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
2-Azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, 2-(1,1-dimethylethyl) ester, (1R,3S,4S)-
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Work with (1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-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

tert-Butyl 3-endo-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate143557-91-958 % similar N-Boc-L-trans-4,5-methanoproline197142-34-057 % similar rac-tert-Butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate207405-68-355 % similar N-Boc-exo-3-aminotropane744183-20-855 % similar tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-851 % similar 1-[(tert-Butoxy)carbonyl]azetidine-2-carboxylic acid159749-28-750 % similar 1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid174316-71-350 % similar N-Boc-nortropinone185099-67-650 % similar

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

Same formula

3-Ethoxycarbonylmethylene-azetidine-1-carboxylic acid tert-butyl ester1002355-96-5 (S)-5-Boc-5-azaspiro[2.4]heptane-6-carboxylic acid1129634-44-1 9-Boc-7-oxa-9-azabicyclo[3.3.1]nonan-3-one280761-97-9

Elsewhere

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