1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate

C16H24N2O2CAS 169447-86-3276.38 g/mol

Open in Covalent MOL file
OONNH
CarbamateSecondary amine

Properties

Molecular formula
C16H24N2O2
Molar mass
276.38 g/mol
Exact mass
276.1838 Da
logP
2.44Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
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
169447-86-3
SMILES
CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1
InChIKey
QKUHUJCLUFLGCI-AWEZNQCLSA-N
InChI
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-12-14(18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (2S)-
  • 1-Piperazinecarboxylic acid, 2-(phenylmethyl)-, 1,1-dimethylethyl ester, (S)-
  • (S)-1-Boc-2-benzylpiperazine

Work with 1,1-Dimethylethyl (2S)-2-(phenylmethyl)-1-piperazinecarboxylate

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-Dimethylethyl 2-(phenylmethyl)-1-piperazinecarboxylate481038-63-5Stereo not defined

Similar compounds

1-Boc-2-benzyl-piperidin-4-one193480-28-365 % similar 1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate393781-70-964 % similar tert-Butyl 2-(hydroxymethyl)piperazine-1-carboxylate205434-75-963 % similar 1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate674792-06-461 % similar tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-256 % similar 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate169447-70-556 % similar (R)-1-N-Boc-2-methylpiperazine170033-47-356 % similar (S)-1-Boc-2-isopropylpiperazine674792-05-355 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-tert-Butyl 3-(4-aminophenyl)piperidine-1-carboxylate1171197-20-8 1-N-Boc-4-(phenylamino)piperidine125541-22-2 (S)-(-)-1-Benzyl-3-(boc-amino)pyrrolidine131852-53-4 (3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine131878-23-4 4-P-Aminophenyl-1-boc-piperidine170011-57-1 tert-Butyl 3-Benzylpiperazine-1-carboxylate502649-29-8 tert-Butyl 4-benzylpiperazine-1-carboxylate57260-70-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook