chempirical

Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid

C12H21NO4CAS 222530-33-8243.30 g/mol

Open in Covalent MOL file
OOHNOOH
Carboxylic acid

Properties

Molecular formula
C12H21NO4
Molar mass
243.30 g/mol
Exact mass
243.1471 Da
Melting point
136–138 °C
logP
2.36Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2
Stereocentres
R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
222530-33-8
SMILES
CC(C)(C)OC(O)=N[C@@H]1CCC[C@H](C(=O)O)C1
InChIKey
JSGHMGKJNZTKGF-BRJQIKQINA-N
InChI
InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/s2

Weigh it out

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

Names and synonyms

4 names
  • Cyclohexanecarboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-, (1R,3S)-rel-
  • Rel-(1R,3S)-3-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid
  • cis-3-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid
  • cis-3-((tert-Butoxycarbonyl)amino)cyclohexane-1-carboxylic acid

Work with Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid

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.

3-(((tert-Butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid334932-13-7Stereo not defined

Similar compounds

(1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid261165-05-387 % similar trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid53292-89-073 % similar cis-4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid53292-90-373 % similar (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-463 % similar N-(tert-Butoxycarbonyl)-L-cyclohexylglycine109183-71-358 % similar 1,1-Dimethylethyl N-(3-oxocyclohexyl)carbamate885280-38-658 % similar N-[(1,1-Dimethylethoxy)carbonyl]-D-norleucine55674-63-057 % similar N-tert-Butoxycarbonyl-L-norleucine6404-28-057 % similar

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

Same formula

1-(1,1-Dimethylethyl) (2S)-4,4-dimethyl-1,2-pyrrolidinedicarboxylate1001353-87-2 Boc-L-cyclopentylglycine109183-72-4 1-tert-Butoxycarbonylamino-cyclohexanecarboxylic acid115951-16-1 1-(1,1-Dimethylethyl) 4-methyl 1,4-piperidinedicarboxylate124443-68-1 4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid130309-46-5 Methyl N-boc-piperidine-3-carboxylate148763-41-1 [1-(tert-Butoxycarbonyl)piperidin-4-yl]acetic acid157688-46-5 tert-Butyl 3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate158602-35-8

Elsewhere

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