1,1-Dimethylethyl 1-pyrrolidinecarboxylate

C9H17NO2CAS 86953-79-9171.24 g/mol

Open in Covalent MOL file
OON
Carbamate

Properties

Molecular formula
C9H17NO2
Molar mass
171.24 g/mol
Exact mass
171.1259 Da
Boiling point
90–100 °C (at 0.6 Torr)
logP
2.02Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
86953-79-9
SMILES
CC(C)(C)OC(=O)N1CCCC1
InChIKey
LPQZERIRKRYGGM-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • 1-Pyrrolidinecarboxylic acid, 1,1-dimethylethyl ester
  • N-tert-Butoxycarbonylpyrrolidine
  • tert-Butyl 1-pyrrolidinecarboxylate
  • 1-(tert-Butoxycarbonyl)pyrrolidine
  • NT 0186
  • 1-Pyrrolidinecarboxylic acid tert-butyl ester
  • N-Boc-pyrrolidine

Work with 1,1-Dimethylethyl 1-pyrrolidinecarboxylate

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

1,1-Dimethylethyl 1-piperidinecarboxylate75844-69-896 % similar tert-Butyl 1,4-diazepane-1-carboxylate112275-50-071 % similar N-Boc-hexahydro-1H-azepin-4-one188975-88-471 % similar N-Boc-diethanolamine103898-11-969 % similar N-Boc-N,N-bis(2-chloroethyl)amine118753-70-169 % similar 1-Boc-4-methylpiperazine53788-49-169 % similar tert-Butyl piperazine-1-carboxylate57260-71-669 % similar tert-Butyl 4-oxopiperidine-1-carboxylate79099-07-369 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

trans-4-Aminocyclohexane carboxylic acid ethyl ester1678-68-8 Ethyl N-piperidinylacetate23853-10-3 Ethyl 1-methylpiperidine-4-carboxylate24252-37-7 (Diethylamino)ethyl acrylate2426-54-2 (3R,4R)-4-Isobutylpyrrolidine-3-carboxylic acid261896-39-3 (3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid261896-40-6 L-Cyclohexylalanine27527-05-5 L-Proline 1,1-dimethylethyl ester2812-46-6

Elsewhere

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