[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate

C20H24F3NO7S — CID 88711139

IUPAC[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H24F3NO7S/c21-20(22,23)32(27,28)30-11-10-17(25)24-16-9-5-4-8-15(16)12-18(24)31-19(26)29-13-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2/t15-,16-,18+/m1/s1
InChIKeyTXUUBOGZVRAPES-NUJGCVRESA-N
MW479.47 g/mol
LogP3.71
Rot. Bonds7

About [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate

[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate (PubChem CID 88711139) has the molecular formula C20H24F3NO7S and a molecular weight of 479.47 g/mol. Its IUPAC name is [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
PubChem CID88711139
Molecular FormulaC20H24F3NO7S
Molecular Weight479.47 g/mol
Exact Mass479.12
IUPAC Name[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H24F3NO7S/c21-20(22,23)32(27,28)30-11-10-17(25)24-16-9-5-4-8-15(16)12-18(24)31-19(26)29-13-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2/t15-,16-,18+/m1/s1
InChIKeyTXUUBOGZVRAPES-NUJGCVRESA-N
XLogP3.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
[(2S,3aS,6aS)-1-(4-naphthalen-2-yl-4-oxobutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70366858
benzyl (2S,3aR,7aS)-1-[(2R)-2-(trifluoromethylsulfonyloxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 88698759
ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70424462
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131717593
1-[4-(2-phenylethoxy)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168969
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
benzyl 1-(trifluoromethylsulfonyloxymethyl)cyclopentane-1-carboxylate
CID 126617485
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 2-(2-bromoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 104700664

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate (CID 88711139) is [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate is O=C(OCc1ccccc1)O[C@H]1C[C@H]2CCCC[C@H]2N1C(=O)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate?
The InChIKey is TXUUBOGZVRAPES-NUJGCVRESA-N. The full InChI is InChI=1S/C20H24F3NO7S/c21-20(22,23)32(27,28)30-11-10-17(25)24-16-9-5-4-8-15(16)12-18(24)31-19(26)29-13-14-6-2-1-3-7-14/h1-3,6-7,15-16,18H,4-5,8-13H2/t15-,16-,18+/m1/s1.
What are the key properties of [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate?
[3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate has a molecular weight of 479.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,3aR,7aR)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-oxopropyl] trifluoromethanesulfonate is sourced from PubChem (CID 88711139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).