2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid

C11H19F2NO2S — CID 153412230

IUPAC2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-10(2,3)14-4-8(11(12,13)7-14)5-17-6-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyYIDWZKLNGRRXOM-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.17
Rot. Bonds4

About 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid

2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 153412230) 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-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
PubChem CID153412230
Molecular FormulaC11H19F2NO2S
Molecular Weight267.34 g/mol
Exact Mass267.11
IUPAC Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(CSCC(=O)O)C(F)(F)C1
InChIInChI=1S/C11H19F2NO2S/c1-10(2,3)14-4-8(11(12,13)7-14)5-17-6-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyYIDWZKLNGRRXOM-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(1-Tert-butyl-5,5-difluoropiperidin-3-yl)methylsulfanyl]acetic acid
CID 139341867
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412181
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-[(1-Tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412194
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 153412252
2-[(1-Tert-butyl-3,3-difluoropiperidin-4-yl)methylsulfanyl]acetic acid
CID 162475425

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid (CID 153412230) is 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid is CC(C)(C)N1CC(CSCC(=O)O)C(F)(F)C1.
What is the InChIKey of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is YIDWZKLNGRRXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2S/c1-10(2,3)14-4-8(11(12,13)7-14)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-3-yl)methylsulfanyl]acetic acid?
2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 267.34 g/mol, XLogP of 2.17, 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-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 153412230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).