1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C12H13F2NO4S — CID 81158697

IUPAC1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H13F2NO4S/c13-11(14)20-6-7-2-3-8(19-7)9(16)15-12(10(17)18)4-1-5-12/h2-3,11H,1,4-6H2,(H,15,16)(H,17,18)
InChIKeyXGHXHMYQHJWVGU-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.47
Rot. Bonds6

About 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid

1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81158697) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81158697
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C12H13F2NO4S/c13-11(14)20-6-7-2-3-8(19-7)9(16)15-12(10(17)18)4-1-5-12/h2-3,11H,1,4-6H2,(H,15,16)(H,17,18)
InChIKeyXGHXHMYQHJWVGU-UHFFFAOYSA-N
XLogP2.47
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 81158697) is 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1ccc(CSC(F)F)o1.
What is the InChIKey of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is XGHXHMYQHJWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-11(14)20-6-7-2-3-8(19-7)9(16)15-12(10(17)18)4-1-5-12/h2-3,11H,1,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).