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

C₁₀H₂₀N₂O₂CAS 169447-70-5200.28 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₀H₂₀N₂O₂
Molar mass: 200.28 g/mol
Exact mass: 200.1525 Da
Melting point: 34–36 °C
logP: 1.22Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation11.1% of notifiers
H411 Toxic to aquatic life with long lasting effects86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

169447-70-5

SMILES

C[C@H]1CNCCN1C(=O)OC(C)(C)C

InChIKey

DATRVIMZZZVHMP-QMMMGPOBSA-N

InChI

InChI=1S/C10H20N2O2/c1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1

Weigh it out

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

Names and synonyms

11 names

(S)-tert-Butyl 2-methylpiperazine-1-carboxylate
1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (2S)-
1-Piperazinecarboxylic acid, 2-methyl-, 1,1-dimethylethyl ester, (S)-
(2S)-2-Methyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
(S)-1-Boc-2-methylpiperazine
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
2-Methylpiperazine-1-carboxylic acid (S)-tert-butyl ester
(S)-2-Methylpiperazine-1-carboxylic acid tert-butyl ester
tert-Butyl (S)-2-methylpiperazine-1-carboxylate
(S)-1-N-tert-Butoxycarbonyl-2-methylpiperazine
tert-Butyl(2S)-2-methylpiperazine-1-carboxylate

Work with 1,1-Dimethylethyl (2S)-2-methyl-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.

(R)-1-N-Boc-2-methylpiperazine170033-47-3Enantiomer tert-Butyl 2-methylpiperazine-1-carboxylate120737-78-2Stereo not defined

Similar compounds

(S)-1-Boc-2-isopropylpiperazine674792-05-372 % similar 1,1-Dimethylethyl (2S)-2-(2-methylpropyl)-1-piperazinecarboxylate674792-06-467 % similar 1,1-Dimethylethyl (2R)-2-ethyl-1-piperazinecarboxylate393781-70-966 % similar tert-Butyl 2-(hydroxymethyl)piperazine-1-carboxylate205434-75-964 % similar tert-Butyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate180975-66-063 % similar 1-Boc-2-piperazinecarboxylic acid1214196-85-663 % similar (R)-4-Boc-piperazine-3-carboxylic acid278788-60-663 % similar 1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate129799-15-161 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl n-((1r,3r)-3-aminocyclopentyl)carbamate1009075-44-8 tert-Butyl3-((methylamino)methyl)azetidine-1-carboxylate1049730-81-5 3-(N-Boc-methylaminomethyl)azetidine1053655-53-0 tert-Butyl 1,4-diazepane-1-carboxylate112275-50-0 (S)-1-N-Boc-2-(aminomethyl)pyrrolidine119020-01-8 tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-9 1-Boc-3-aminopiperidine144243-24-3

Elsewhere

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