(1S,3R,4R)-3-(Boc-amino)-4-hydroxy-cyclohexanecarboxylic acid ethyl ester

C₁₄H₂₅NO₅CAS 365997-33-7287.36 g/mol

Open in Covalent MOL file

Alcohol Carbamate Ester

Properties

Molecular formula: C₁₄H₂₅NO₅
Molar mass: 287.36 g/mol
Exact mass: 287.1733 Da
logP: 1.60Crippen estimate
Polar surface area: 84.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 3
Stereocentres: S, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

365997-33-7

SMILES

CCOC(=O)[C@H]1CC[C@H]([C@@H](C1)NC(=O)OC(C)(C)C)O

InChIKey

YFFMJGAVWORNIZ-HBNTYKKESA-N

InChI

InChI=1S/C14H25NO5/c1-5-19-12(17)9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18)/t9-,10+,11+/m0/s1

Weigh it out

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

Work with (1S,3R,4R)-3-(Boc-amino)-4-hydroxy-cyclohexanecarboxylic acid ethyl ester

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

Similar compounds

2-((tert-Butoxycarbonyl)amino)-3-ethoxy-3-oxopropanoic acid137401-45-755 % similar Methyl cis-4-(boc-amino)cyclohexanecarboxylate146307-51-946 % similar (R)-tert-Butyl (2-oxooxetan-3-yl)carbamate126330-77-646 % similar N-(tert-Butoxycarbonyl)-L-serine beta-lactone98541-64-146 % similar Ethyl trans-2-[4-(boc-amino)cyclohexyl]acetate946598-34-145 % similar N-Boc-(2S,3S)-(-)-2-amino-3-methyl-1-pentanol106946-74-145 % similar 1-tert-Butyl 4-ethyl piperidine-1,4-dicarboxylate142851-03-445 % similar rac-tert-Butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate207729-04-245 % similar

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

Same formula

N-Boc-(2R,3R,4S)-dolaproine120205-50-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook