2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate

C19H23BrFNO5 — CID 77466274

IUPAC2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate
SMILESCC1CCC(C(=O)OCC(=O)c2ccc(Br)cc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrFNO5/c1-11-5-8-15(22(11)18(25)27-19(2,3)4)17(24)26-10-16(23)13-7-6-12(20)9-14(13)21/h6-7,9,11,15H,5,8,10H2,1-4H3
InChIKeyQXICUTLZNNVGDM-UHFFFAOYSA-N
MW444.30 g/mol
LogP4.10
Rot. Bonds4

About 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate

2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 77466274) has the molecular formula C19H23BrFNO5 and a molecular weight of 444.30 g/mol. Its IUPAC name is 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID77466274
Molecular FormulaC19H23BrFNO5
Molecular Weight444.30 g/mol
Exact Mass443.07
IUPAC Name2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate
SMILESCC1CCC(C(=O)OCC(=O)c2ccc(Br)cc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23BrFNO5/c1-11-5-8-15(22(11)18(25)27-19(2,3)4)17(24)26-10-16(23)13-7-6-12(20)9-14(13)21/h6-7,9,11,15H,5,8,10H2,1-4H3
InChIKeyQXICUTLZNNVGDM-UHFFFAOYSA-N
XLogP4.10
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate (CID 77466274) is 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate is CC1CCC(C(=O)OCC(=O)c2ccc(Br)cc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is QXICUTLZNNVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO5/c1-11-5-8-15(22(11)18(25)27-19(2,3)4)17(24)26-10-16(23)13-7-6-12(20)9-14(13)21/h6-7,9,11,15H,5,8,10H2,1-4H3.
What are the key properties of 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 444.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 77466274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).