(S)-(-)-2-(Boc-amino)-1,4-butanediol

C9H19NO4CAS 128427-10-1205.25 g/mol

Open in Covalent MOL file
OONHOHOH
AlcoholCarbamate

Properties

Molecular formula
C9H19NO4
Molar mass
205.25 g/mol
Exact mass
205.1314 Da
logP
0.25Crippen estimate
Polar surface area
78.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
128427-10-1
SMILES
CC(C)(C)OC(=O)N[C@@H](CCO)CO
InChIKey
KLRRFBSWOIUAHZ-ZETCQYMHSA-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-/m0/s1

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

Work with (S)-(-)-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.

(R)-(+)-2-(BOC-Amino)-1,4-butanediol397246-14-9Enantiomer

Similar compounds

Boc-met-ol51372-93-170 % similar tert-Butyl trans-(4-hydroxymethyl)cyclohexylcarbamate239074-29-468 % similar Boc-D-leucinol106930-51-267 % similar Boc-L-leucinol82010-31-967 % similar tert-Butyl trans-3-hydroxymethylcyclobutylcarbamate167081-37-066 % similar (S)-tert-Butyl (1-hydroxypent-4-en-2-yl)carbamate116613-81-163 % similar tert-Butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate106454-69-760 % similar N-Boc-DL-phenylalaninol145149-48-060 % 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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