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

C13H15F2NO4S — CID 43169398

IUPAC1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H15F2NO4S/c14-12(15)21-7-8-3-4-9(20-8)10(17)16-13(11(18)19)5-1-2-6-13/h3-4,12H,1-2,5-7H2,(H,16,17)(H,18,19)
InChIKeyWINSEOPFTHCWSD-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.86
Rot. Bonds6

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

1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 43169398) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID43169398
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCC1)c1ccc(CSC(F)F)o1
InChIInChI=1S/C13H15F2NO4S/c14-12(15)21-7-8-3-4-9(20-8)10(17)16-13(11(18)19)5-1-2-6-13/h3-4,12H,1-2,5-7H2,(H,16,17)(H,18,19)
InChIKeyWINSEOPFTHCWSD-UHFFFAOYSA-N
XLogP2.86
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.86
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]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 43169398) is 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCC1)c1ccc(CSC(F)F)o1.
What is the InChIKey of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is WINSEOPFTHCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-12(15)21-7-8-3-4-9(20-8)10(17)16-13(11(18)19)5-1-2-6-13/h3-4,12H,1-2,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 2.86, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 43169398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).