2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C26H24BrF4NO5 — CID 122602692

IUPAC2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C26H24BrF4NO5/c1-24(2,3)37-23(35)32-10-4-5-20(32)22(34)36-13-21(33)14-6-8-16-17-9-7-15(27)12-19(17)26(30,31)25(28,29)18(16)11-14/h6-9,11-12,20H,4-5,10,13H2,1-3H3/t20-/m0/s1
InChIKeyUXHIFWLABSLXBW-FQEVSTJZSA-N
MW586.38 g/mol
LogP6.44
Rot. Bonds4

About 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 122602692) has the molecular formula C26H24BrF4NO5 and a molecular weight of 586.38 g/mol. Its IUPAC name is 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID122602692
Molecular FormulaC26H24BrF4NO5
Molecular Weight586.38 g/mol
Exact Mass585.08
IUPAC Name2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C26H24BrF4NO5/c1-24(2,3)37-23(35)32-10-4-5-20(32)22(34)36-13-21(33)14-6-8-16-17-9-7-15(27)12-19(17)26(30,31)25(28,29)18(16)11-14/h6-9,11-12,20H,4-5,10,13H2,1-3H3/t20-/m0/s1
InChIKeyUXHIFWLABSLXBW-FQEVSTJZSA-N
XLogP6.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.38
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 122602692) is 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2.
What is the InChIKey of 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is UXHIFWLABSLXBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24BrF4NO5/c1-24(2,3)37-23(35)32-10-4-5-20(32)22(34)36-13-21(33)14-6-8-16-17-9-7-15(27)12-19(17)26(30,31)25(28,29)18(16)11-14/h6-9,11-12,20H,4-5,10,13H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 586.38 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 122602692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).