chempirical

3-Bromo-pyrrolidine-1-carboxylic acid tert-butyl ester

C9H16BrNO2CAS 939793-16-5250.14 g/mol

Open in Covalent MOL file
OONBr
Alkyl halideCarbamate

Properties

Molecular formula
C9H16BrNO2
Molar mass
250.14 g/mol
Exact mass
249.0364 Da
logP
2.39Crippen estimate
Polar surface area
29.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
939793-16-5
SMILES
CC(C)(C)OC(=O)N1CCC(C1)Br
InChIKey
QJTKPXFJOXKUEY-UHFFFAOYSA-N
InChI
InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3

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Names and synonyms

1 names
  • N-Boc-3-bromopyrrolidine

Work with 3-Bromo-pyrrolidine-1-carboxylic acid tert-butyl ester

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 4-bromopiperidine-1-carboxylate180695-79-882 % similar tert-Butyl 3-bromoazetidine-1-carboxylate1064194-10-076 % similar (S)-3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester101469-92-563 % similar 3-Hydroxypyrrolidine-1-carboxylic acid tert-butyl ester103057-44-963 % similar tert-Butyl (3R)-3-hydroxypyrrolidine-1-carboxylate109431-87-063 % similar (S)-(-)-1-tert-Butoxycarbonyl-3-aminopyrrolidine147081-44-563 % similar (R)-tert-Butyl 3-aminopyrrolidine-1-carboxylate147081-49-063 % similar tert-Butyl 3-aminopyrrolidine-1-carboxylate186550-13-063 % similar

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

Elsewhere

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