2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate

C25H24Cl3NO5 — CID 11734098

IUPAC2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
SMILESC#CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H24Cl3NO5/c1-4-24(2,3)34-14-21(22(30)33-15-25(26,27)28)29-23(31)32-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,29,31)/t21-/m0/s1
InChIKeyVLQNGHUUKWFMCL-NRFANRHFSA-N
MW524.83 g/mol
LogP5.24
Rot. Bonds8

About 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate

2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate (PubChem CID 11734098) has the molecular formula C25H24Cl3NO5 and a molecular weight of 524.83 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
PubChem CID11734098
Molecular FormulaC25H24Cl3NO5
Molecular Weight524.83 g/mol
Exact Mass523.07
IUPAC Name2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate
SMILESC#CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C25H24Cl3NO5/c1-4-24(2,3)34-14-21(22(30)33-15-25(26,27)28)29-23(31)32-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,29,31)/t21-/m0/s1
InChIKeyVLQNGHUUKWFMCL-NRFANRHFSA-N
XLogP5.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 11386214
2-methylbut-3-yn-2-yl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 102466983
ethanol;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate;2,2,2-trifluoroacetic acid
CID 91071304
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
(4-tert-butylphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 177450535
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(methoxymethyl)-3-methylpent-4-ynoic acid
CID 168783064
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]benzoic acid
CID 11113866
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
9H-fluoren-9-ylmethyl N-[(2R)-5-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]carbamate
CID 161097899

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate (CID 11734098) is 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate is C#CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate?
The InChIKey is VLQNGHUUKWFMCL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24Cl3NO5/c1-4-24(2,3)34-14-21(22(30)33-15-25(26,27)28)29-23(31)32-13-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h1,5-12,20-21H,13-15H2,2-3H3,(H,29,31)/t21-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate?
2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate has a molecular weight of 524.83 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbut-3-yn-2-yloxy)propanoate is sourced from PubChem (CID 11734098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).