methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate

C13H17F2NO4S — CID 60734442

IUPACmethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H17F2NO4S/c1-16(7-3-4-11(17)19-2)12(18)10-6-5-9(20-10)8-21-13(14)15/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyINAQVTWPXAVZOX-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.76
Rot. Bonds8

About methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate

methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate (PubChem CID 60734442) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate
PubChem CID60734442
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Namemethyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H17F2NO4S/c1-16(7-3-4-11(17)19-2)12(18)10-6-5-9(20-10)8-21-13(14)15/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyINAQVTWPXAVZOX-UHFFFAOYSA-N
XLogP2.76
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate (CID 60734442) is methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(CSC(F)F)o1.
What is the InChIKey of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate?
The InChIKey is INAQVTWPXAVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-16(7-3-4-11(17)19-2)12(18)10-6-5-9(20-10)8-21-13(14)15/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate?
methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate has a molecular weight of 321.35 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]-methylamino]butanoate is sourced from PubChem (CID 60734442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).