chempirical

4-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid

C12H21NO4CAS 130309-46-5243.30 g/mol

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OOHNOOH
Carboxylic acid

Properties

Molecular formula
C12H21NO4
Molar mass
243.30 g/mol
Exact mass
243.1471 Da
logP
2.36Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
130309-46-5
SMILES
CC(C)(C)OC(O)=NC1CCC(C(=O)O)CC1
InChIKey
KXMRDHPZQHAXML-UHFFFAOYSA-N
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)

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

Names and synonyms

6 names
  • Cyclohexanecarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-
  • 4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid
  • 4-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]cyclohexanecarboxylic acid
  • 4-(Boc-amino)cyclohexanecarboxylic acid
  • 4-((tert-Butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
  • 4-(((tert-Butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid

Work with 4-[[(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.

cis-4-(tert-Butoxycarbonylamino)cyclohexanecarboxylic acid53292-90-3Defined stereoisomer trans-4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid53292-89-0Defined stereoisomer

Similar compounds

(1S,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclopentanecarboxylic acid261165-05-384 % similar Rel-(1R,3S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclohexanecarboxylic acid222530-33-873 % similar 1,1-Dimethylethyl N-(4-aminocyclohexyl)carbamate195314-59-162 % similar trans-4-tert-Butoxycarbonyl-cyclohexane carboxylic acid1021273-74-461 % similar 1,1-Dimethylethyl N-[trans-4-(2-hydroxyethyl)cyclohexyl]carbamate917342-29-160 % similar (αS)-α-[[(1,1-Dimethylethoxy)carbonyl]amino]cyclobutaneacetic acid155905-77-460 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-homoserine41088-86-260 % similar tert-Butoxycarbonylalanine15761-38-359 % 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 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 1-tert-Butyl 2-methyl piperidine-1,2-dicarboxylate167423-93-0

Elsewhere

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