2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate

C22H22BrF2NO5 — CID 66620864

IUPAC2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C22H22BrF2NO5/c1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17H,10-12H2,1-3H3
InChIKeyMYMDBDFZCKZBQE-UHFFFAOYSA-N
MW498.32 g/mol
LogP4.97
Rot. Bonds4

About 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 66620864) has the molecular formula C22H22BrF2NO5 and a molecular weight of 498.32 g/mol. Its IUPAC name is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID66620864
Molecular FormulaC22H22BrF2NO5
Molecular Weight498.32 g/mol
Exact Mass497.06
IUPAC Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C22H22BrF2NO5/c1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17H,10-12H2,1-3H3
InChIKeyMYMDBDFZCKZBQE-UHFFFAOYSA-N
XLogP4.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate (CID 66620864) is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is MYMDBDFZCKZBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2NO5/c1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15/h4-9,17H,10-12H2,1-3H3.
What are the key properties of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate?
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 498.32 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl 4,4-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66620864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).