2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate

C20H24BrF2NO6 — CID 66620890

IUPAC2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(F)(F)C1CC(C(=O)OCC(=O)c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H24BrF2NO6/c1-19(2,3)30-18(27)24-10-13(20(22,23)28-4)9-15(24)17(26)29-11-16(25)12-5-7-14(21)8-6-12/h5-8,13,15H,9-11H2,1-4H3
InChIKeyXRHKRHNEAOGINQ-UHFFFAOYSA-N
MW492.31 g/mol
LogP4.04
Rot. Bonds6

About 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate

2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 66620890) has the molecular formula C20H24BrF2NO6 and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID66620890
Molecular FormulaC20H24BrF2NO6
Molecular Weight492.31 g/mol
Exact Mass491.08
IUPAC Name2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(F)(F)C1CC(C(=O)OCC(=O)c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H24BrF2NO6/c1-19(2,3)30-18(27)24-10-13(20(22,23)28-4)9-15(24)17(26)29-11-16(25)12-5-7-14(21)8-6-12/h5-8,13,15H,9-11H2,1-4H3
InChIKeyXRHKRHNEAOGINQ-UHFFFAOYSA-N
XLogP4.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate (CID 66620890) is 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate is COC(F)(F)C1CC(C(=O)OCC(=O)c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XRHKRHNEAOGINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF2NO6/c1-19(2,3)30-18(27)24-10-13(20(22,23)28-4)9-15(24)17(26)29-11-16(25)12-5-7-14(21)8-6-12/h5-8,13,15H,9-11H2,1-4H3.
What are the key properties of 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 492.31 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl 4-[difluoro(methoxy)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66620890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).