2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid

C15H14BrF2NO6 — CID 66788913

IUPAC2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CC(OC(F)F)CN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrF2NO6/c16-9-3-1-8(2-4-9)12(20)7-24-13(21)11-5-10(25-14(17)18)6-19(11)15(22)23/h1-4,10-11,14H,5-7H2,(H,22,23)
InChIKeyWFQVKYAUULRJAY-UHFFFAOYSA-N
MW422.18 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid

2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid (PubChem CID 66788913) has the molecular formula C15H14BrF2NO6 and a molecular weight of 422.18 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid
PubChem CID66788913
Molecular FormulaC15H14BrF2NO6
Molecular Weight422.18 g/mol
Exact Mass421.00
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CC(OC(F)F)CN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrF2NO6/c16-9-3-1-8(2-4-9)12(20)7-24-13(21)11-5-10(25-14(17)18)6-19(11)15(22)23/h1-4,10-11,14H,5-7H2,(H,22,23)
InChIKeyWFQVKYAUULRJAY-UHFFFAOYSA-N
XLogP2.54
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid (CID 66788913) is 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid is O=C(COC(=O)C1CC(OC(F)F)CN1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is WFQVKYAUULRJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO6/c16-9-3-1-8(2-4-9)12(20)7-24-13(21)11-5-10(25-14(17)18)6-19(11)15(22)23/h1-4,10-11,14H,5-7H2,(H,22,23).
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid?
2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 422.18 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethoxy]carbonyl-4-(difluoromethoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66788913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).