benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H24F3NO6S — CID 88698759

IUPACbenzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H24F3NO6S/c1-13(30-31(27,28)20(21,22)23)18(25)24-16-10-6-5-9-15(16)11-17(24)19(26)29-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+,17+/m1/s1
InChIKeyOZXQMGOAPBMNKC-SIXLDLHFSA-N
MW463.47 g/mol
LogP3.14
Rot. Bonds6

About benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 88698759) has the molecular formula C20H24F3NO6S and a molecular weight of 463.47 g/mol. Its IUPAC name is benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID88698759
Molecular FormulaC20H24F3NO6S
Molecular Weight463.47 g/mol
Exact Mass463.13
IUPAC Namebenzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H24F3NO6S/c1-13(30-31(27,28)20(21,22)23)18(25)24-16-10-6-5-9-15(16)11-17(24)19(26)29-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+,17+/m1/s1
InChIKeyOZXQMGOAPBMNKC-SIXLDLHFSA-N
XLogP3.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131717593
benzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 67925271
benzyl (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 14514504
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl 1-(2-oxopropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 13326441
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
benzyl (2S,3aS,7aS)-1-[(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 45038383
[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
CID 88711139
benzyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 45039164
benzyl (2S,3aR,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 129407428

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 88698759) is benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is C[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is OZXQMGOAPBMNKC-SIXLDLHFSA-N. The full InChI is InChI=1S/C20H24F3NO6S/c1-13(30-31(27,28)20(21,22)23)18(25)24-16-10-6-5-9-15(16)11-17(24)19(26)29-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3/t13-,15-,16+,17+/m1/s1.
What are the key properties of benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 88698759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).