Carbamic acid, [(1S,2R)-2-aminocyclohexyl]-, 1,1-dimethylethyl ester (9ci)

C11H22N2O2CAS 365996-30-1214.31 g/mol

Open in Covalent MOL file
OOHNH2N
CarbamatePrimary amine

Properties

Molecular formula
C11H22N2O2
Molar mass
214.31 g/mol
Exact mass
214.1681 Da
logP
1.78Crippen estimate
Polar surface area
64.3 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
S, Rin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P362+P364

Identifiers

CAS number
365996-30-1
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N
InChIKey
AKVIZYGPJIWKOS-BDAKNGLRSA-N
InChI
InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8-,9+/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • (1S,2R)-Cyclohexane-1,2-diamine, N1-BOC protected

Work with Carbamic acid, [(1S,2R)-2-aminocyclohexyl]-, 1,1-dimethylethyl ester (9ci)

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-[(1S,2S)-2-aminocyclohexyl]carbamate180683-64-1Diastereomer (1R,2R)-trans-N-Boc-1,2-cyclohexanediamine146504-07-6Diastereomer

Similar compounds

N-Boc-L-cyclohexylglycinol107202-39-157 % similar N-Boc-D-cyclohexylglycinol188348-00-757 % similar Cis tert-Butyl 4-aminocyclohexylcarbamate177906-48-855 % similar Cis tert-Butyl 4-aminocyclohexylcarbamate247570-24-755 % similar tert-Butyl ((1R,2S)-2-fluorocyclopropyl)carbamate127199-16-053 % similar tert-Butyl n-((1r,3r)-3-aminocyclopentyl)carbamate1009075-44-852 % similar Ethanediamide impurity A1210348-34-751 % similar Boc-D-valinol106391-87-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-N-Boc-4-N-methyl-aminopiperidine108612-54-0 4-(Boc-aminomethyl)piperidine135632-53-0 1,1-Dimethylethyl N-[(2S)-2-piperidinylmethyl]carbamate139004-93-6 1,1-Dimethylethyl N-[(2R)-2-piperidinylmethyl]carbamate139004-96-9 tert-Butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate140645-23-4 (S)-3-Aminomethyl-1-piperidinecarboxylic acid tert-butyl ester140645-24-5 tert-Butyl N-((piperidin-2-yl)methyl)carbamate141774-61-0 3-N-Boc-aminomethylpiperidine142643-29-6

Elsewhere

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