methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate

C23H20F3NO6S — CID 58648727

IUPACmethyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C23H20F3NO6S/c1-32-22(29)19-3-2-10-27(19)34(30,31)16-7-4-14(5-8-16)11-15-6-9-20-17(12-15)18(23(24,25)26)13-21(28)33-20/h4-9,12-13,19H,2-3,10-11H2,1H3/t19-/m0/s1
InChIKeyXUOVBFYYDQAUJS-IBGZPJMESA-N
MW495.48 g/mol
LogP3.73
Rot. Bonds5

About methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 58648727) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID58648727
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Namemethyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1
InChIInChI=1S/C23H20F3NO6S/c1-32-22(29)19-3-2-10-27(19)34(30,31)16-7-4-14(5-8-16)11-15-6-9-20-17(12-15)18(23(24,25)26)13-21(28)33-20/h4-9,12-13,19H,2-3,10-11H2,1H3/t19-/m0/s1
InChIKeyXUOVBFYYDQAUJS-IBGZPJMESA-N
XLogP3.73
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 58648727) is methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1.
What is the InChIKey of methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XUOVBFYYDQAUJS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F3NO6S/c1-32-22(29)19-3-2-10-27(19)34(30,31)16-7-4-14(5-8-16)11-15-6-9-20-17(12-15)18(23(24,25)26)13-21(28)33-20/h4-9,12-13,19H,2-3,10-11H2,1H3/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58648727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).