4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

C12H17NO6S — CID 61408702

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCCC2CO)c1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7-10(12(15)16)11(8(2)19-7)20(17,18)13-5-3-4-9(13)6-14/h9,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyBLCYTQJZMHZVPV-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.74
Rot. Bonds4

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 61408702) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID61408702
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCCC2CO)c1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7-10(12(15)16)11(8(2)19-7)20(17,18)13-5-3-4-9(13)6-14/h9,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyBLCYTQJZMHZVPV-UHFFFAOYSA-N
XLogP0.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (CID 61408702) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCCC2CO)c1C(=O)O.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is BLCYTQJZMHZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-7-10(12(15)16)11(8(2)19-7)20(17,18)13-5-3-4-9(13)6-14/h9,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 61408702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).