chempirical

4-(1,1-Dimethylethyl) 1-(9H-fluoren-9-ylmethyl) 2-(carboxymethyl)-1,4-piperazinedicarboxylate

C26H30N2O6CAS 183742-34-9466.53 g/mol

Open in Covalent MOL file
OONNOOOHO
CarbamateCarboxylic acid

Properties

Molecular formula
C26H30N2O6
Molar mass
466.53 g/mol
Exact mass
466.2104 Da
logP
4.33Crippen estimate
Polar surface area
96.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4

Identifiers

CAS number
183742-34-9
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(CC(=O)O)C1
InChIKey
XHEXEZVLDQGZFP-UHFFFAOYSA-N
InChI
InChI=1S/C26H30N2O6/c1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,29,30)

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Names and synonyms

3 names
  • 1,4-Piperazinedicarboxylic acid, 2-(carboxymethyl)-, 4-(1,1-dimethylethyl) 1-(9H-fluoren-9-ylmethyl) ester
  • 2-[1-[[(9H-Fluoren-9-yl)methoxy]carbonyl]-4-(tert-butoxycarbonyl)piperazin-2-yl]acetic acid
  • 2-[1-(9H-Fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid

Work with 4-(1,1-Dimethylethyl) 1-(9H-fluoren-9-ylmethyl) 2-(carboxymethyl)-1,4-piperazinedicarboxylate

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

1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-piperidineacetic acid180181-05-956 % similar N-Alpha-tert-Butyloxycarbonylaspartic acid beta-fluorenylmethyl ester129046-87-353 % similar (S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic acid129460-09-953 % similar Fmoc-hyp(tbu)-oh122996-47-851 % similar N-(9-Fluorenylmethoxycarbonyl)-N-methylglycine77128-70-251 % similar (3R)-4-(1,1-Dimethylethoxy)-3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid203854-51-749 % similar Fmoc-D-glu-otbu109745-15-547 % similar (4S)-1-Fmoc-4-methyl-L-proline1228577-03-447 % similar

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

Same formula

1-(9H-Fluoren-9-ylmethyl) 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1,4-piperidinedicarboxylate368866-07-3

Elsewhere

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