(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid

C15H20F2NO2+ — CID 142950860

IUPAC(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid
SMILESCC(C)(C)[NH+]1CC(C(=O)O)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/p+1/t11-,12?/m0/s1
InChIKeyVREKTDQOMSTPDN-PXYINDEMSA-O
MW284.33 g/mol
LogP1.45
Rot. Bonds2

About (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid

(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid (PubChem CID 142950860) has the molecular formula C15H20F2NO2+ and a molecular weight of 284.33 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid
PubChem CID142950860
Molecular FormulaC15H20F2NO2+
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid
SMILESCC(C)(C)[NH+]1CC(C(=O)O)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/p+1/t11-,12?/m0/s1
InChIKeyVREKTDQOMSTPDN-PXYINDEMSA-O
XLogP1.45
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid?
The IUPAC name of (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid (CID 142950860) is (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid.
What is the SMILES notation for (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid?
The canonical SMILES for (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid is CC(C)(C)[NH+]1CC(C(=O)O)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid?
The InChIKey is VREKTDQOMSTPDN-PXYINDEMSA-O. The full InChI is InChI=1S/C15H19F2NO2/c1-15(2,3)18-7-11(12(8-18)14(19)20)10-5-4-9(16)6-13(10)17/h4-6,11-12H,7-8H2,1-3H3,(H,19,20)/p+1/t11-,12?/m0/s1.
What are the key properties of (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid?
(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 142950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).