5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid

C12H19NO4 — CID 106143516

IUPAC5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(CCO)CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h3-4,13-14H,5-8H2,1-2H3,(H,15,16)
InChIKeyYXNRJLSQGCQULZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.48
Rot. Bonds7

About 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid

5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 106143516) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
PubChem CID106143516
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(CCO)CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H19NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h3-4,13-14H,5-8H2,1-2H3,(H,15,16)
InChIKeyYXNRJLSQGCQULZ-UHFFFAOYSA-N
XLogP1.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid (CID 106143516) is 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid is CC(C)(CCO)CNCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is YXNRJLSQGCQULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,5-6-14)8-13-7-9-3-4-10(17-9)11(15)16/h3-4,13-14H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid?
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106143516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).