chempirical

1-(1,1-Dimethylethyl) 3-methyl (3S)-1,3-piperazinedicarboxylate

C11H20N2O4CAS 314741-39-4244.29 g/mol

Open in Covalent MOL file
OONOOHN
CarbamateEsterSecondary amine

Properties

Molecular formula
C11H20N2O4
Molar mass
244.29 g/mol
Exact mass
244.1423 Da
logP
0.37Crippen estimate
Polar surface area
67.9 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
314741-39-4
SMILES
COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIKey
QUKAHFCVKNRRBU-QMMMGPOBSA-N
InChI
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m0/s1

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Names and synonyms

5 names
  • 1,3-Piperazinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-methyl ester, (3S)-
  • 1-tert-Butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
  • 1-O-tert-Butyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate
  • (S)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
  • (S)-1-N-Boc-piperazine-3-carboxylic acid methyl ester

Work with 1-(1,1-Dimethylethyl) 3-methyl (3S)-1,3-piperazinedicarboxylate

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

4-[(tert-Butoxy)carbonyl]piperazine-2-carboxylic acid128019-59-067 % similar Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate183742-33-863 % similar 1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate122684-33-762 % similar tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-961 % similar 1-tert-Butyl 3-methyl azetidine-1,3-dicarboxylate610791-05-460 % similar 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-158 % similar 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate129799-11-758 % similar 1,1-Dimethylethyl (3S)-3-(hydroxymethyl)-1-piperazinecarboxylate314741-40-757 % similar

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

Same formula

1-tert-Butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate121148-00-3 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate129799-08-2 1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate129799-15-1 1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate438631-77-7

Elsewhere

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