2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C18H21BrFNO5 — CID 67496187

IUPAC2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C18H21BrFNO5/c1-18(2,3)26-17(24)21-8-4-5-14(21)16(23)25-10-15(22)11-6-7-12(19)13(20)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyAIGZDJLDUBWOTL-AWEZNQCLSA-N
MW430.27 g/mol
LogP3.71
Rot. Bonds4

About 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 67496187) has the molecular formula C18H21BrFNO5 and a molecular weight of 430.27 g/mol. Its IUPAC name is 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID67496187
Molecular FormulaC18H21BrFNO5
Molecular Weight430.27 g/mol
Exact Mass429.06
IUPAC Name2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C18H21BrFNO5/c1-18(2,3)26-17(24)21-8-4-5-14(21)16(23)25-10-15(22)11-6-7-12(19)13(20)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKeyAIGZDJLDUBWOTL-AWEZNQCLSA-N
XLogP3.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.71
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-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 67496187) is 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is AIGZDJLDUBWOTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21BrFNO5/c1-18(2,3)26-17(24)21-8-4-5-14(21)16(23)25-10-15(22)11-6-7-12(19)13(20)9-11/h6-7,9,14H,4-5,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 430.27 g/mol, XLogP of 3.71, 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-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67496187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).