2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

C11H17NO4 — CID 103253069

IUPAC2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(C)(CO)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-11(2,7-13)12-6-9-8(10(14)15)4-5-16-9/h4-5,12-13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJOMBOPUNIBYVAJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.23
Rot. Bonds6

About 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid

2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 103253069) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID103253069
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(C)(CO)NCc1occc1C(=O)O
InChIInChI=1S/C11H17NO4/c1-3-11(2,7-13)12-6-9-8(10(14)15)4-5-16-9/h4-5,12-13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyJOMBOPUNIBYVAJ-UHFFFAOYSA-N
XLogP1.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid (CID 103253069) is 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is CCC(C)(CO)NCc1occc1C(=O)O.
What is the InChIKey of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is JOMBOPUNIBYVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-11(2,7-13)12-6-9-8(10(14)15)4-5-16-9/h4-5,12-13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid?
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103253069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).