(R)-(+)-2-(BOC-Amino)-1,4-butanediol

C₉H₁₉NO₄CAS 397246-14-9205.25 g/mol

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Properties

Molecular formula: C₉H₁₉NO₄
Molar mass: 205.25 g/mol
Exact mass: 205.1314 Da
Melting point: 64–68 °C
logP: 0.46Crippen estimate
Polar surface area: 82.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

397246-14-9

SMILES

CC(C)(C)OC(O)=N[C@@H](CO)CCO

InChIKey

KLRRFBSWOIUAHZ-SSDOTTSWSA-N

InChI

InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1

Weigh it out

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Names and synonyms

5 names

1,1-Dimethylethyl N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate
Carbamic acid, N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester
Carbamic acid, [(1R)-3-hydroxy-1-(hydroxymethyl)propyl]-, 1,1-dimethylethyl ester
(2R)-(tert-Butoxycarbonylamino)butane-1,4-diol
(R)-tert-Butyl (1,4-dihydroxybutan-2-yl)carbamate

Work with (R)-(+)-2-(BOC-Amino)-1,4-butanediol

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.

(S)-(-)-2-(Boc-amino)-1,4-butanediol128427-10-1Enantiomer

Similar compounds

1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate917342-29-172 % similar tert-Butyl N-((2R)-1-hydroxypropan-2-yl)carbamate106391-86-059 % similar 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate79069-13-959 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-259 % similar 4-(N-Boc-amino)piperidine73874-95-058 % similar 1,1-Dimethylethyl N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamate663948-85-457 % similar 1,1-Dimethylethyl N-(4-aminocyclohexyl)carbamate195314-59-156 % similar 1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate79069-14-056 % similar

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

Same formula

N-Boc-diethanolamine103898-11-9 2-(2-Boc-aminoethoxy)ethanol139115-91-6 Panthenol16485-10-2 (+)-Panthenol81-13-0

Elsewhere

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