1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate

C₈H₁₇NO₃CAS 79069-13-9175.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₇NO₃
Molar mass: 175.23 g/mol
Exact mass: 175.1208 Da
Melting point: 57–58 °C
logP: 1.10Crippen estimate
Polar surface area: 62.0 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation40% of notifiers

Aggregated from 5 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

79069-13-9

SMILES

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

InChIKey

PDAFIZPRSXHMCO-LURJTMIESA-N

InChI

InChI=1S/C8H17NO3/c1-6(5-10)9-7(11)12-8(2,3)4/h6,10H,5H2,1-4H3,(H,9,11)/t6-/m0/s1

Weigh it out

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

Names and synonyms

24 names · show all

Carbamic acid, N-[(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester
Carbamic acid, (2-hydroxy-1-methylethyl)-, 1,1-dimethylethyl ester, (S)-
Carbamic acid, [(1S)-2-hydroxy-1-methylethyl]-, 1,1-dimethylethyl ester
(S)-2-(N-tert-Butoxycarbonylamino)propan-1-ol
N-tert-Butoxycarbonyl-L-alaninol
(S)-2-tert-Butoxycarbonylamino-1-propanol
(1S)-N-(tert-Butoxycarbonyl)-1-methyl-2-hydroxyethylamine
(S)-2-((tert-Butoxycarbonyl)amino)propanol
((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
(S)-(-)-2-(tert-Butoxycarbonylamino)-1-propanol
(S)-N-Boc-alaninol
N-Boc-L-alaninol
tert-Butyl ((S)-1-hydroxypropan-2-yl)carbamate
N-((S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
1,1-Dimethylethyl ((1S)-2-hydroxy-1-methylethyl)carbamate
tert-Butyl ((1S)-2-hydroxy-1-methylethyl)carbamate
((1S)-2-Hydroxy-1-methylethyl)carbamic acid tert-butyl ester
tert-Butyl N-((S)-1-hydroxypropan-2-yl)carbamate
tert-Butyl ((2S)-1-hydroxypropan-2-yl)carbamate
(S)-N-Boc-2-aminopropan-1-ol
(S)-tert-Butyl (1-hydroxypropan-2-yl)carbamate
(S)-2-t-Butoxycarbonylaminopropan-1-ol
tert-Butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
1,1-Dimethylethyl N-((1S)-2-hydroxy-1-methylethyl)carbamate

Work with 1,1-Dimethylethyl N-[(1S)-2-hydroxy-1-methylethyl]carbamate

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 N-((2R)-1-hydroxypropan-2-yl)carbamate106391-86-0Enantiomer

Similar compounds

1,1-Dimethylethyl N-[(1S)-1-(hydroxymethyl)-2-methylpropyl]carbamate79069-14-066 % similar (R)-3-((tert-Butoxycarbonyl)amino)butanoic acid159991-23-862 % similar (R)-(+)-2-(BOC-Amino)-1,4-butanediol397246-14-959 % similar Boc-L-serine3262-72-458 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-serine6368-20-358 % similar 1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate102089-74-754 % similar 1,1-Dimethylethyl N-[(3S,5S)-5-(hydroxymethyl)-3-pyrrolidinyl]carbamate663948-85-454 % similar 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate917342-29-151 % similar

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

Same formula

N-Boc-(R)-1-amino-2-propanol119768-44-4 2-Ethylhexyl nitrate27247-96-7 (2S,3R)-2-Amino-3-(tert-butoxy)butanoic acid4378-13-6 (2-Hydroxyethyl)methylcarbamic acid 1,1-dimethylethyl ester57561-39-4 3-(Boc-amino)-1-propanol58885-58-8

Elsewhere

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