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

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
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

Weigh it out

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

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate438631-77-7Enantiomer 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate129799-08-2Stereo not defined

Similar compounds

4-[(tert-Butoxy)carbonyl]piperazine-2-carboxylic acid128019-59-067 % similar (S)-4-N-Boc-piperazine-2-carboxylic acid848482-93-967 % similar Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate183742-33-863 % 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-methylpiperazine-1-carboxylate120737-59-961 % similar (S)-4-N-Boc-2-methylpiperazine147081-29-661 % 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-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate129799-15-1 4-Boc-1-piperazineacetic acid156478-71-6 4-Amino-1-boc-piperidine-4-carboxylic acid183673-71-4 1-tert-Butyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate254881-77-1 (S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester796096-64-5

Elsewhere

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