3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid

C12H20F2N2O6S — CID 154865668

IUPAC3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C12H20F2N2O6S/c1-12(22-2,10(18)19)9(17)15-7-8-3-5-16(6-4-8)23(20,21)11(13)14/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyDGFSMYLKGQXIEM-UHFFFAOYSA-N
MW358.36 g/mol
LogP-0.14
Rot. Bonds7

About 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid

3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 154865668) has the molecular formula C12H20F2N2O6S and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID154865668
Molecular FormulaC12H20F2N2O6S
Molecular Weight358.36 g/mol
Exact Mass358.10
IUPAC Name3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(C)(C(=O)O)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C12H20F2N2O6S/c1-12(22-2,10(18)19)9(17)15-7-8-3-5-16(6-4-8)23(20,21)11(13)14/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyDGFSMYLKGQXIEM-UHFFFAOYSA-N
XLogP-0.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]propanamide
CID 119324850
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 119129581
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
CID 55258397
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119324843
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119148662
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]acetamide
CID 119785758
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 84583924
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-(2,2-dimethylcyclohexyl)acetamide
CID 126770226
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-[(1R)-2,2-dimethylcyclohexyl]acetamide
CID 99819052
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid (CID 154865668) is 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid is COC(C)(C(=O)O)C(=O)NCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is DGFSMYLKGQXIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O6S/c1-12(22-2,10(18)19)9(17)15-7-8-3-5-16(6-4-8)23(20,21)11(13)14/h8,11H,3-7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid?
3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 358.36 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 154865668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).