tert-Butyl 1,4-diazepane-1-carboxylate

C₁₀H₂₀N₂O₂CAS 112275-50-0200.28 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₀H₂₀N₂O₂
Molar mass: 200.28 g/mol
Exact mass: 200.1525 Da
logP: 1.22Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H314 Causes severe skin burns and eye damage15.7% of notifiers
H315 Causes skin irritation84.3% of notifiers
H319 Causes serious eye irritation84.3% of notifiers
H335 May cause respiratory irritation82.4% of notifiers

Aggregated from 51 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

112275-50-0

SMILES

CC(C)(C)OC(=O)N1CCCNCC1

InChIKey

WDPWEXWMQDRXAL-UHFFFAOYSA-N

InChI

InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

1-Boc-hexahydro-1,4-diazepine

Work with tert-Butyl 1,4-diazepane-1-carboxylate

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 piperazine-1-carboxylate57260-71-687 % similar 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-971 % similar 1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-869 % similar 1-Boc-piperazine acetate143238-38-468 % similar tert-Butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate173405-78-265 % similar tert-Butyl 2,9-diazaspiro(5.5)undecane-9-carboxylate1023595-19-863 % similar 1-Boc-4-methylpiperazine53788-49-160 % similar 5-Oxo-(1,4)diazepane-1-carboxylic acid tert-butyl ester190900-21-159 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl n-((1r,3r)-3-aminocyclopentyl)carbamate1009075-44-8 tert-Butyl3-((methylamino)methyl)azetidine-1-carboxylate1049730-81-5 3-(N-Boc-methylaminomethyl)azetidine1053655-53-0 (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-8 tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-9 tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-2 1-Boc-3-aminopiperidine144243-24-3 (S)-4-N-Boc-2-methylpiperazine147081-29-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook