(R)-3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl ester

C₁₀H₂₀N₂O₃CAS 278788-66-2216.28 g/mol

Open in Covalent MOL file

Alcohol Carbamate Secondary amine

Properties

Molecular formula: C₁₀H₂₀N₂O₃
Molar mass: 216.28 g/mol
Exact mass: 216.1474 Da
logP: 0.19Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

278788-66-2

SMILES

CC(C)(C)OC(=O)N1CCN[C@H](C1)CO

InChIKey

NSILYQWHARROMG-MRVPVSSYSA-N

InChI

InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3/t8-/m1/s1

Weigh it out

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

Names and synonyms

1 names

tert-Butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate

Work with (R)-3-Hydroxymethyl-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.

1,1-Dimethylethyl (3S)-3-(hydroxymethyl)-1-piperazinecarboxylate314741-40-7Enantiomer 4-N-Boc-2-hydroxymethylpiperazine301673-16-5Stereo not defined

Similar compounds

tert-Butyl 3-ethylpiperazine-1-carboxylate438049-35-573 % similar Methyl 4-[(1,1-dimethylethoxy)carbonyl]-2-piperazineacetate183742-33-865 % similar tert-Butyl 3-methylpiperazine-1-carboxylate120737-59-964 % similar (S)-4-N-Boc-2-methylpiperazine147081-29-664 % similar (R)-4-Boc-2-methylpiperazine163765-44-464 % similar tert-Butyl 3-Benzylpiperazine-1-carboxylate502649-29-864 % similar (S)-1-N-Boc-3-isopropylpiperazine475272-54-963 % similar 4-[(tert-Butoxy)carbonyl]piperazine-2-carboxylic acid128019-59-062 % similar

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

Same formula

tert-Butyl (3R,4R)-3-amino-4-(hydroxymethyl)pyrrolidine-1-carboxylate1207853-71-1 tert-Butyl 2-(aminomethyl)morpholine-4-carboxylate140645-53-0 tert-Butyl 2-(hydroxymethyl)piperazine-1-carboxylate205434-75-9 3-Aminomethyl-4-boc-morpholine475106-18-4 1,1-Dimethylethyl N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamate663948-85-4 (S)-N-Boc-2-aminomethylmorpholine879403-42-6

Elsewhere

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