1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate

C12H19NO5CAS 161491-24-3257.29 g/mol

Open in Covalent MOL file
OONOOO
CarbamateEsterKetone

Properties

Molecular formula
C12H19NO5
Molar mass
257.29 g/mol
Exact mass
257.1263 Da
logP
0.99Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
161491-24-3
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C(C1)C(=O)OC
InChIKey
HBWUTYLVFYVXML-UHFFFAOYSA-N
InChI
InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4/h8H,5-7H2,1-4H3

Weigh it out

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

Work with 1-tert-Butyl 3-methyl 4-oxopiperidine-1,3-dicarboxylate

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-(1,1-Dimethylethyl) 3-ethyl 4-oxo-1,3-piperidinedicarboxylate98977-34-573 % similar 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-762 % similar (S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester313706-15-962 % similar 1-tert-Butyl 3-methyl (3R)-pyrrolidine-1,3-dicarboxylate441717-40-462 % similar tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate181269-69-261 % similar Methyl N-boc-piperidine-3-carboxylate148763-41-161 % similar 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate610791-05-460 % similar 3-Bromo-4-oxo-piperidine-1-carboxylic acid tert-butyl ester188869-05-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate144978-12-1 1-Boc-D-pyroglutamic acid ethyl ester144978-35-8 1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate146256-98-6 1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate81357-18-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook