(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane

C₁₀H₁₈N₂O₂CAS 113451-59-5198.27 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₀H₁₈N₂O₂
Molar mass: 198.27 g/mol
Exact mass: 198.1368 Da
logP: 0.97Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation37.5% of notifiers
H319 Causes serious eye irritation37.5% of notifiers
H335 May cause respiratory irritation37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

113451-59-5

SMILES

CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2

InChIKey

UXAWXZDXVOYLII-YUMQZZPRSA-N

InChI

InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m0/s1

Weigh it out

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

Work with (1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane

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.

tert-Butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate hydrochloride134003-84-2Enantiomer 2,5-Diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester198989-07-0Stereo not defined

Similar compounds

1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate1403898-64-558 % similar 1,1-Dimethylethyl 5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate198835-06-253 % similar tert-Butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate309915-46-652 % similar (2S,5R)-2,5-Dimethyl-piperazine-1-carboxylic acid tert-butyl ester548762-66-952 % similar 1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate674792-06-452 % similar 1,1-Dimethylethyl (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate61478-26-051 % similar tert-Butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate149771-44-849 % similar 1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate393781-70-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,1-Dimethylethyl 2,6-diazaspiro[3.3]heptane-2-carboxylate1041026-70-3 tert-Butyl (3-aminobicyclo[1.1.1]pent-1-yl)carbamate1638767-25-5 1-Butyl-3-methylimidazolium acetate284049-75-8 3,6-Diazabicyclo[3.1.1]heptane-6-carboxylic acid tert-butyl ester869494-16-6

Elsewhere

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