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

C23H20F3NO6S — CID 10051466

IUPACmethyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=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
InChIKeyXUOVBFYYDQAUJS-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.73
Rot. Bonds5

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

methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 10051466) has the molecular formula C23H20F3NO6S and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID10051466
Molecular FormulaC23H20F3NO6S
Molecular Weight495.48 g/mol
Exact Mass495.10
IUPAC Namemethyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=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
InChIKeyXUOVBFYYDQAUJS-UHFFFAOYSA-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 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 10051466) is methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cc2ccc3oc(=O)cc(C(F)(F)F)c3c2)cc1.
What is the InChIKey of methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XUOVBFYYDQAUJS-UHFFFAOYSA-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.
What are the key properties of methyl 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 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 1-[4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10051466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).