2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid

C18H14BrF2NO5 — CID 141292243

IUPAC2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CC(F)(F)CN1C(=O)O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H14BrF2NO5/c19-13-4-3-10-5-12(2-1-11(10)6-13)15(23)8-27-16(24)14-7-18(20,21)9-22(14)17(25)26/h1-6,14H,7-9H2,(H,25,26)
InChIKeyCLYOMTHEYOSUQD-UHFFFAOYSA-N
MW442.21 g/mol
LogP3.72
Rot. Bonds4

About 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid

2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 141292243) has the molecular formula C18H14BrF2NO5 and a molecular weight of 442.21 g/mol. Its IUPAC name is 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID141292243
Molecular FormulaC18H14BrF2NO5
Molecular Weight442.21 g/mol
Exact Mass441.00
IUPAC Name2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CC(F)(F)CN1C(=O)O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H14BrF2NO5/c19-13-4-3-10-5-12(2-1-11(10)6-13)15(23)8-27-16(24)14-7-18(20,21)9-22(14)17(25)26/h1-6,14H,7-9H2,(H,25,26)
InChIKeyCLYOMTHEYOSUQD-UHFFFAOYSA-N
XLogP3.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid (CID 141292243) is 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid is O=C(COC(=O)C1CC(F)(F)CN1C(=O)O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is CLYOMTHEYOSUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2NO5/c19-13-4-3-10-5-12(2-1-11(10)6-13)15(23)8-27-16(24)14-7-18(20,21)9-22(14)17(25)26/h1-6,14H,7-9H2,(H,25,26).
What are the key properties of 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid?
2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 442.21 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromonaphthalen-2-yl)-2-oxoethoxy]carbonyl-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141292243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).