5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid

C12H17NO5S — CID 20990725

IUPAC5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-8(10-3-4-11(18-10)12(14)15)13(2)9-5-6-19(16,17)7-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyNSYMIBXEYGZUIH-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.16
Rot. Bonds4

About 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid

5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid (PubChem CID 20990725) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
PubChem CID20990725
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c1-8(10-3-4-11(18-10)12(14)15)13(2)9-5-6-19(16,17)7-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyNSYMIBXEYGZUIH-UHFFFAOYSA-N
XLogP1.16
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
CID 79084182
5-[1-[methyl-(1-methylpiperidin-3-yl)amino]ethyl]furan-2-carboxylic acid
CID 79089965
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-1-phenylpropane-1,2-diamine
CID 55017140
2-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-5-fluorophenol
CID 82981552
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylfuran-2-carboxamide
CID 2337336
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
5-(1-cyclopentylsulfanylethyl)furan-2-carboxylic acid
CID 79083639
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 20992998
5-(1-cyclohexylsulfanylethyl)furan-2-carboxylic acid
CID 79084513

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid (CID 20990725) is 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid?
The InChIKey is NSYMIBXEYGZUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8(10-3-4-11(18-10)12(14)15)13(2)9-5-6-19(16,17)7-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid?
5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20990725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).