1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H20FNO3S — CID 119259258

IUPAC1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCSC(C(=O)N1CCC(F)(C(=O)O)C1)C(C)C
InChIInChI=1S/C12H20FNO3S/c1-4-18-9(8(2)3)10(15)14-6-5-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLNXBLAXNKXPVPB-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.79
Rot. Bonds5

About 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259258) has the molecular formula C12H20FNO3S and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259258
Molecular FormulaC12H20FNO3S
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCSC(C(=O)N1CCC(F)(C(=O)O)C1)C(C)C
InChIInChI=1S/C12H20FNO3S/c1-4-18-9(8(2)3)10(15)14-6-5-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLNXBLAXNKXPVPB-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259258) is 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is CCSC(C(=O)N1CCC(F)(C(=O)O)C1)C(C)C.
What is the InChIKey of 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is LNXBLAXNKXPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3S/c1-4-18-9(8(2)3)10(15)14-6-5-12(13,7-14)11(16)17/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanyl-3-methylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).