methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate

C12H21F2NO4S — CID 138014134

IUPACmethyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)N1CCC(C(F)F)CC1
InChIInChI=1S/C12H21F2NO4S/c1-8(12(16)19-3)9(2)20(17,18)15-6-4-10(5-7-15)11(13)14/h8-11H,4-7H2,1-3H3
InChIKeyIDMNETCXGHRFLH-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.49
Rot. Bonds5

About methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate

methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate (PubChem CID 138014134) has the molecular formula C12H21F2NO4S and a molecular weight of 313.37 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate
PubChem CID138014134
Molecular FormulaC12H21F2NO4S
Molecular Weight313.37 g/mol
Exact Mass313.12
IUPAC Namemethyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)S(=O)(=O)N1CCC(C(F)F)CC1
InChIInChI=1S/C12H21F2NO4S/c1-8(12(16)19-3)9(2)20(17,18)15-6-4-10(5-7-15)11(13)14/h8-11H,4-7H2,1-3H3
InChIKeyIDMNETCXGHRFLH-UHFFFAOYSA-N
XLogP1.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate 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 methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate?
The IUPAC name of methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate (CID 138014134) is methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate?
The canonical SMILES for methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate is COC(=O)C(C)C(C)S(=O)(=O)N1CCC(C(F)F)CC1.
What is the InChIKey of methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate?
The InChIKey is IDMNETCXGHRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4S/c1-8(12(16)19-3)9(2)20(17,18)15-6-4-10(5-7-15)11(13)14/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate?
methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate has a molecular weight of 313.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethyl)piperidin-1-yl]sulfonyl-2-methylbutanoate is sourced from PubChem (CID 138014134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).