3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one

C14H25NO3S — CID 90590226

IUPAC3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(S(=O)(=O)CC(C)C)CC1
InChIInChI=1S/C14H25NO3S/c1-11(2)9-14(16)15-7-5-13(6-8-15)19(17,18)10-12(3)4/h9,12-13H,5-8,10H2,1-4H3
InChIKeyCZDHLGOSDUAZSF-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.01
Rot. Bonds4

About 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one

3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 90590226) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
PubChem CID90590226
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(S(=O)(=O)CC(C)C)CC1
InChIInChI=1S/C14H25NO3S/c1-11(2)9-14(16)15-7-5-13(6-8-15)19(17,18)10-12(3)4/h9,12-13H,5-8,10H2,1-4H3
InChIKeyCZDHLGOSDUAZSF-UHFFFAOYSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one (CID 90590226) is 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC(S(=O)(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is CZDHLGOSDUAZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-11(2)9-14(16)15-7-5-13(6-8-15)19(17,18)10-12(3)4/h9,12-13H,5-8,10H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 287.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 90590226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).