N-Boc-D-cyclohexylglycinol

C₁₃H₂₅NO₃CAS 188348-00-7243.35 g/mol

Open in Covalent MOL file

Alcohol Carbamate

Properties

Molecular formula: C₁₃H₂₅NO₃
Molar mass: 243.35 g/mol
Exact mass: 243.1834 Da
logP: 2.45Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

188348-00-7

SMILES

CC(C)(C)OC(=O)N[C@@H](CO)C1CCCCC1

InChIKey

YNBRORWNNGUYQA-NSHDSACASA-N

InChI

InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t11-/m0/s1

Weigh it out

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

Work with N-Boc-D-cyclohexylglycinol

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.

N-Boc-L-cyclohexylglycinol107202-39-1Enantiomer

Similar compounds

Boc-D-valinol106391-87-167 % similar N-Boc-(2S,3S)-(-)-2-amino-3-methyl-1-pentanol106946-74-160 % similar Boc-alpha-cyclohexyl-D-glycine70491-05-360 % similar Boc-L-cyclopentylglycine109183-72-458 % similar (S)-(-)-2-(Boc-amino)-1,4-butanediol128427-10-157 % similar (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine146504-07-657 % similar tert-Butyl N-[(1S,2S)-2-aminocyclohexyl]carbamate180683-64-157 % similar tert-Butyl trans-(4-hydroxymethyl)cyclohexylcarbamate239074-29-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

tert-Butyl 4-(3-hydroxypropyl)tetrahydro-1(2H)-pyridinecarboxylate156185-63-6 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate917342-29-1

Elsewhere

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