(2S,5R)-2,5-Dimethyl-piperazine-1-carboxylic acid tert-butyl ester

C₁₁H₂₂N₂O₂CAS 548762-66-9214.31 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₁H₂₂N₂O₂
Molar mass: 214.31 g/mol
Exact mass: 214.1681 Da
logP: 1.60Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

548762-66-9

SMILES

C[C@H]1CN[C@@H](CN1C(=O)OC(C)(C)C)C

InChIKey

PGZCVLUQTJRRAA-BDAKNGLRSA-N

InChI

InChI=1S/C11H22N2O2/c1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+/m1/s1

Weigh it out

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

Names and synonyms

1 names

(2S,5R)-1-Boc-2,5-dimethylpiperazine

Work with (2S,5R)-2,5-Dimethyl-piperazine-1-carboxylic acid tert-butyl 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.

tert-Butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate309915-46-6Enantiomer

Similar compounds

1,1-Dimethylethyl (2R,5R)-5-(hydroxymethyl)-2-methyl-1-piperazinecarboxylate1403898-64-567 % similar tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-260 % similar 1,1-Dimethylethyl (2S)-2-methyl-1-piperazinecarboxylate169447-70-560 % similar (R)-1-N-Boc-2-methylpiperazine170033-47-360 % similar tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-956 % similar (S)-4-N-Boc-2-methylpiperazine147081-29-656 % similar (R)-4-Boc-2-methylpiperazine163765-44-456 % similar tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate180975-66-054 % similar

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

Same formula

4-N-Boc-4-N-methyl-aminopiperidine108612-54-0 4-(Boc-aminomethyl)piperidine135632-53-0 1,1-Dimethylethyl N-[(2S)-2-piperidinylmethyl]carbamate139004-93-6 1,1-Dimethylethyl N-[(2R)-2-piperidinylmethyl]carbamate139004-96-9 tert-Butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate140645-23-4 (S)-3-Aminomethyl-1-piperidinecarboxylic acid tert-butyl ester140645-24-5 tert-Butyl N-((piperidin-2-yl)methyl)carbamate141774-61-0 3-N-Boc-aminomethylpiperidine142643-29-6

Elsewhere

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