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

C11H20FNO2S — CID 153412194

IUPAC2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)C(CSCC(=O)O)C1
InChIInChI=1S/C11H20FNO2S/c1-11(2,3)13-4-8(9(12)5-13)6-16-7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyVBAXOLQKPZPOFH-UHFFFAOYSA-N
MW249.35 g/mol
LogP1.87
Rot. Bonds4

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

2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 153412194) has the molecular formula C11H20FNO2S and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
PubChem CID153412194
Molecular FormulaC11H20FNO2S
Molecular Weight249.35 g/mol
Exact Mass249.12
IUPAC Name2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCC(C)(C)N1CC(F)C(CSCC(=O)O)C1
InChIInChI=1S/C11H20FNO2S/c1-11(2,3)13-4-8(9(12)5-13)6-16-7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKeyVBAXOLQKPZPOFH-UHFFFAOYSA-N
XLogP1.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 51.87
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-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 139341790
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-3-yl)methylsulfanyl]acetic acid
CID 153412181
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-[(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
2-[(1-Ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
CID 155049740
2-Methyl-3-(2-pyrrolidin-1-ylethylsulfanyl)propanoic acid
CID 64914694
2-Methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid (CID 153412194) is 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid is CC(C)(C)N1CC(F)C(CSCC(=O)O)C1.
What is the InChIKey of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is VBAXOLQKPZPOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2S/c1-11(2,3)13-4-8(9(12)5-13)6-16-7-10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid?
2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 249.35 g/mol, XLogP of 1.87, 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-fluoropyrrolidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 153412194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).