1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid

C12H18FNO4S — CID 21319407

IUPAC1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(F)CCC1C(=O)O
InChIInChI=1S/C12H18FNO4S/c1-7(6-19-8(2)15)11(16)14-5-9(13)3-4-10(14)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyCQZFWSOXLMLZEA-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.32
Rot. Bonds4

About 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid

1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid (PubChem CID 21319407) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid
PubChem CID21319407
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1CC(F)CCC1C(=O)O
InChIInChI=1S/C12H18FNO4S/c1-7(6-19-8(2)15)11(16)14-5-9(13)3-4-10(14)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyCQZFWSOXLMLZEA-UHFFFAOYSA-N
XLogP1.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid (CID 21319407) is 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1CC(F)CCC1C(=O)O.
What is the InChIKey of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid?
The InChIKey is CQZFWSOXLMLZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-7(6-19-8(2)15)11(16)14-5-9(13)3-4-10(14)12(17)18/h7,9-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid?
1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid has a molecular weight of 291.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5-fluoropiperidine-2-carboxylic acid is sourced from PubChem (CID 21319407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).