Ethanediamide impurity A

C₁₆H₂₉N₃O₇CAS 1210348-34-7375.42 g/mol

Open in Covalent MOL file

Amide Carbamate Carboxylic acid Primary amine

Properties

Molecular formula: C₁₆H₂₉N₃O₇
Molar mass: 375.42 g/mol
Exact mass: 375.2006 Da
logP: 0.25Crippen estimate
Polar surface area: 159.3 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 2
Stereocentres: R, S, Sin SMILES atom order

Hazards

Warning

H302+H312 Harmful if swallowed or in contact with skin18.8% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin18.8% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

1210348-34-7

SMILES

CC(C)(C)OC(=O)N[C@@H]1C[C@H](CC[C@@H]1N)C(=O)N(C)C.C(=O)(C(=O)O)O

InChIKey

IERZZGXDUZIMSC-PBDVDRNWSA-N

InChI

InChI=1S/C14H27N3O3.C2H2O4/c1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;3-1(4)2(5)6/h9-11H,6-8,15H2,1-5H3,(H,16,19);(H,3,4)(H,5,6)/t9-,10-,11+;/m0./s1

Weigh it out

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

Work with Ethanediamide impurity A

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.

Ethanedioic acid hydrate (1:2)6153-56-6Hydrate Oxalic acid144-62-7Free acid 1,1-Dimethylethyl N-[(1R,2S,5S)-2-amino-5-[(dimethylamino)carbonyl]cyclohexyl]carbamate365998-36-3Free base Ferric ammonium oxalate14221-47-7Salt Copper oxalate814-91-5Salt Iron(II) oxalate516-03-0Salt Silver oxalate533-51-7Salt Potassium hydrogenoxalate127-95-7Salt Tin(II) oxalate814-94-8Salt Sodium oxalate62-76-0Salt Lead(II) oxalate814-93-7Salt Barium oxalate516-02-9Salt

Similar compounds

(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine146504-07-651 % similar tert-Butyl N-[(1S,2S)-2-aminocyclohexyl]carbamate180683-64-151 % similar Carbamic acid, [(1S,2R)-2-aminocyclohexyl]-, 1,1-dimethylethyl ester (9ci)365996-30-151 % similar (1S,3R,4R)-3-(Boc-amino)-4-hydroxy-cyclohexanecarboxylic acid ethyl ester365997-33-743 % similar (1r,3r)-3-(((tert-Butoxy)carbonyl)amino)cyclobutane-1-carboxylic acid1008773-79-240 % similar tert-Butyl n-((1r,3r)-3-aminocyclopentyl)carbamate1009075-44-840 % similar tert-Butyl ((1R,2S)-2-fluorocyclopropyl)carbamate127199-16-040 % similar 3-(((tert-Butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid334932-13-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook