2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid

C15H18F3NO2 — CID 66693656

IUPAC2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cccc(F)c2)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-13(2,3)15(10-5-4-6-11(16)7-10)8-14(17,18)9-19(15)12(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyBNZMWLNGSICZBF-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.09
Rot. Bonds1

About 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid

2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 66693656) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID66693656
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1(c2cccc(F)c2)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C15H18F3NO2/c1-13(2,3)15(10-5-4-6-11(16)7-10)8-14(17,18)9-19(15)12(20)21/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyBNZMWLNGSICZBF-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 66693656) is 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1(c2cccc(F)c2)CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BNZMWLNGSICZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-13(2,3)15(10-5-4-6-11(16)7-10)8-14(17,18)9-19(15)12(20)21/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid?
2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 301.31 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-difluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66693656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).