5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

C12H19NO4 — CID 103267771

IUPAC5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(C)(C)CCO)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10(11(15)16)6-9(17-8)7-13-12(2,3)4-5-14/h6,13-14H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyOOEVFDWWFYFZJR-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.54
Rot. Bonds6

About 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103267771) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103267771
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(C)(C)CCO)cc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10(11(15)16)6-9(17-8)7-13-12(2,3)4-5-14/h6,13-14H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyOOEVFDWWFYFZJR-UHFFFAOYSA-N
XLogP1.54
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106294457
5-[[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226259
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-methyl-5-[(methylsulfamoylamino)methyl]furan-3-carboxylic acid
CID 114805755
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
CID 61025083
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
methyl 5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923336
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106149182
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 103267771) is 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(C)(C)CCO)cc1C(=O)O.
What is the InChIKey of 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OOEVFDWWFYFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-10(11(15)16)6-9(17-8)7-13-12(2,3)4-5-14/h6,13-14H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103267771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).