N-(tert-Butoxycarbonyl)-2-aminoacetonitrile

C7H12N2O2CAS 85363-04-8156.18 g/mol

Open in Covalent MOL file
OONHN
CarbamateNitrile

Properties

Molecular formula
C7H12N2O2
Molar mass
156.18 g/mol
Exact mass
156.0899 Da
logP
1.03Crippen estimate
Polar surface area
62.1 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
85363-04-8
SMILES
CC(C)(C)OC(=O)NCC#N
InChIKey
SMZKPZXYDDZDJG-UHFFFAOYSA-N
InChI
InChI=1S/C7H12N2O2/c1-7(2,3)11-6(10)9-5-4-8/h5H2,1-3H3,(H,9,10)

Weigh it out

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

Names and synonyms

1 names
  • tert-Butyl N-(cyanomethyl)carbamate

Work with N-(tert-Butoxycarbonyl)-2-aminoacetonitrile

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 N-(prop-2-yn-1-yl)carbamate92136-39-564 % similar tert-Butyl cyanoacetate1116-98-955 % similar 1,7-Bis-boc-1,4,7-triazaheptane117499-16-855 % similar N-(tert-Butoxycarbonyl)-N'-methylethylenediamine122734-32-151 % similar tert-Butyl N-(2-oxopropyl)carbamate170384-29-951 % similar tert-Butyl N-(2-hydroxyethyl)carbamate26690-80-251 % similar tert-Butyl N-(2-bromoethyl)carbamate39684-80-551 % similar N-(tert-Butoxycarbonyl)-2-aminoethanethiol67385-09-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-3-Isopropyl-2,5-piperazinedione143673-66-9 N-Acetylprolinamide16395-58-7 (S)-3-Isopropyl-2,5-piperazinedione16944-60-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook