5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid

C11H17NO4 — CID 115359103

IUPAC5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(CO)CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H17NO4/c1-11(2,7-13)6-12-5-8-3-4-9(16-8)10(14)15/h3-4,12-13H,5-7H2,1-2H3,(H,14,15)
InChIKeyRLLUBDZFKUDAEI-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.09
Rot. Bonds6

About 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 115359103) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID115359103
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(CO)CNCc1ccc(C(=O)O)o1
InChIInChI=1S/C11H17NO4/c1-11(2,7-13)6-12-5-8-3-4-9(16-8)10(14)15/h3-4,12-13H,5-7H2,1-2H3,(H,14,15)
InChIKeyRLLUBDZFKUDAEI-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]furan-2-carboxylic acid
CID 106143516
5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247
5-[[2-(methanesulfonamido)ethylamino]methyl]furan-2-carboxylic acid
CID 55203550
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
5-[(2-methoxypropylamino)methyl]furan-2-carboxylic acid
CID 102696456
5-[[(2-methoxy-2-methylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 103925702
5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4,4-dimethylpentan-1-ol
CID 103897600
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-methylbenzamide
CID 81414423
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid (CID 115359103) is 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid is CC(C)(CO)CNCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is RLLUBDZFKUDAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,7-13)6-12-5-8-3-4-9(16-8)10(14)15/h3-4,12-13H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 115359103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).