2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid

C10H17F2NO2S — CID 153412181

IUPAC2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C10H17F2NO2S/c1-7(2)13-3-8(10(11,12)6-13)4-16-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyQBRZIMBMSAZEJG-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.78
Rot. Bonds5

About 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid

2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 153412181) has the molecular formula C10H17F2NO2S and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
PubChem CID153412181
Molecular FormulaC10H17F2NO2S
Molecular Weight253.31 g/mol
Exact Mass253.09
IUPAC Name2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)N1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C10H17F2NO2S/c1-7(2)13-3-8(10(11,12)6-13)4-16-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyQBRZIMBMSAZEJG-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Fluoro-1-methylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 134533992
2-[(4-Fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 134533998
2-[(4,4-Difluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 134534020
2-[(3,3-Difluoro-1-propan-2-ylpiperidin-4-yl)methylsulfanyl]acetic acid
CID 139341638
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(4-Fluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412182
2-[(1-Tert-butyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412185
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412187
2-[(5,5-Difluoro-1-propan-2-ylpiperidin-3-yl)methylsulfanyl]acetic acid
CID 153412190
2-[(1-Tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412194
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412230
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412252

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid (CID 153412181) is 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid is CC(C)N1CC(CSCC(=O)O)C(F)(F)C1.
What is the InChIKey of 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is QBRZIMBMSAZEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2S/c1-7(2)13-3-8(10(11,12)6-13)4-16-5-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 253.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 153412181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).