chempirical

3-(((tert-Butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid

C12H21NO4CAS 334932-13-7243.30 g/mol

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OOHNOOH
CarbamateCarboxylic acid

Properties

Molecular formula
C12H21NO4
Molar mass
243.30 g/mol
Exact mass
243.1471 Da
logP
2.15Crippen estimate
Polar surface area
75.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
334932-13-7
SMILES
CC(C)(C)OC(=O)NC1CCCC(C1)C(=O)O
InChIKey
JSGHMGKJNZTKGF-UHFFFAOYSA-N
InChI
InChI=1S/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)

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Names and synonyms

1 names
  • Boc-(+/-)-cis-3-aminocyclohexane-1-carboxylic acid

Work with 3-(((tert-Butoxy)carbonyl)amino)cyclohexane-1-carboxylic 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.

Rel-(1R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid222530-33-8Defined stereoisomer

Similar compounds

(1r,3r)-3-(((tert-Butoxy)carbonyl)amino)cyclobutane-1-carboxylic acid1008773-79-279 % similar Boc-beta-cyclohexyl-D-alanine monohydrate127095-92-559 % similar (2S)-2-(((tert-Butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid37736-82-659 % similar (S)-tert-Butoxycarbonylamino-cyclopropyl-acetic acid155976-13-958 % similar rac-tert-Butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate207729-04-258 % similar Boc-D-asp(otbu)-oh dcha200334-95-856 % similar Boc-orn-oh21887-64-955 % similar exo-3-Boc-aminotropane132234-68-555 % 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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