1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid

C12H19F2NO4S — CID 166266298

IUPAC1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid
SMILESC=CCCS(=O)(=O)N1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F2NO4S/c1-2-3-8-20(18,19)15-6-4-12(5-7-15,11(16)17)9-10(13)14/h2,10H,1,3-9H2,(H,16,17)
InChIKeyVBBWGZXVOXKACL-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.71
Rot. Bonds7

About 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid

1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid (PubChem CID 166266298) has the molecular formula C12H19F2NO4S and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid
PubChem CID166266298
Molecular FormulaC12H19F2NO4S
Molecular Weight311.35 g/mol
Exact Mass311.10
IUPAC Name1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid
SMILESC=CCCS(=O)(=O)N1CCC(CC(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F2NO4S/c1-2-3-8-20(18,19)15-6-4-12(5-7-15,11(16)17)9-10(13)14/h2,10H,1,3-9H2,(H,16,17)
InChIKeyVBBWGZXVOXKACL-UHFFFAOYSA-N
XLogP1.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid (CID 166266298) is 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid is C=CCCS(=O)(=O)N1CCC(CC(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid?
The InChIKey is VBBWGZXVOXKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4S/c1-2-3-8-20(18,19)15-6-4-12(5-7-15,11(16)17)9-10(13)14/h2,10H,1,3-9H2,(H,16,17).
What are the key properties of 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid?
1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid has a molecular weight of 311.35 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylsulfonyl-4-(2,2-difluoroethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166266298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).