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2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid

C11H19F2NO2S — CID 153412252

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)(F)CC1CSCC(=O)O
InChIInChI=1S/C11H19F2NO2S/c1-10(2,3)14-7-11(12,13)4-8(14)5-17-6-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHZVXOSOQJPQWLZ-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.31
Rot. Bonds4

About 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid

2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 153412252) has the molecular formula C11H19F2NO2S and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
PubChem CID153412252
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)(F)CC1CSCC(=O)O
InChIInChI=1S/C11H19F2NO2S/c1-10(2,3)14-7-11(12,13)4-8(14)5-17-6-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyHZVXOSOQJPQWLZ-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid (CID 153412252) is 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid is CC(C)(C)N1CC(F)(F)CC1CSCC(=O)O.
What is the InChIKey of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is HZVXOSOQJPQWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-10(2,3)14-7-11(12,13)4-8(14)5-17-6-9(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 267.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 153412252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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