1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid

C11H18FNO3S — CID 119258238

IUPAC1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO3S/c1-10(2,3)17-6-8(14)13-5-4-11(12,7-13)9(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeySNKHHEBOYJPQBS-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.54
Rot. Bonds3

About 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258238) has the molecular formula C11H18FNO3S and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258238
Molecular FormulaC11H18FNO3S
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)SCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO3S/c1-10(2,3)17-6-8(14)13-5-4-11(12,7-13)9(15)16/h4-7H2,1-3H3,(H,15,16)
InChIKeySNKHHEBOYJPQBS-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258238) is 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(C)SCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is SNKHHEBOYJPQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3S/c1-10(2,3)17-6-8(14)13-5-4-11(12,7-13)9(15)16/h4-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 263.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylacetyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).