chempirical

(S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester

C11H20N2O4CAS 796096-64-5244.29 g/mol

Open in Covalent MOL file
OONNHOO
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

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

Identifiers

CAS number
796096-64-5
SMILES
CC(C)(C)OC(=O)N1CCNC[C@H]1C(=O)OC
InChIKey
BRXKHIPPSTYCKO-QMMMGPOBSA-N
InChI
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-7-8(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.

Work with (S)-1-N-Boc-piperazine-2-carboxylic acid methyl 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

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) 2-methyl 1,2-piperazinedicarboxylate129799-15-1Stereo not defined

Similar compounds

Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester255882-72-569 % similar 1-Boc-2-piperazinecarboxylic acid1214196-85-667 % similar (R)-4-Boc-piperazine-3-carboxylic acid278788-60-667 % similar Boc-L-pro-ome59936-29-766 % similar Boc-D-pro-ome73323-65-666 % similar 1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate167423-93-064 % similar 1-tert-Butyl 2-methyl 4-oxopiperidine-1,2-dicarboxylate81357-18-862 % similar tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-261 % 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 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 1-(1,1-Dimethylethyl) 3-methyl (3S)-1,3-piperazinedicarboxylate314741-39-4 1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate438631-77-7

Elsewhere

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