5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid

C12H19NO5 — CID 106162230

IUPAC5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOCC(CCO)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO5/c1-8-5-10(18-11(8)12(15)16)6-13-9(3-4-14)7-17-2/h5,9,13-14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyAIYGXFHMOXGOBB-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.77
Rot. Bonds8

About 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid

5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 106162230) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID106162230
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOCC(CCO)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H19NO5/c1-8-5-10(18-11(8)12(15)16)6-13-9(3-4-14)7-17-2/h5,9,13-14H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeyAIYGXFHMOXGOBB-UHFFFAOYSA-N
XLogP0.77
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
3-bromo-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114152128
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103260191

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid (CID 106162230) is 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid is COCC(CCO)NCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is AIYGXFHMOXGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8-5-10(18-11(8)12(15)16)6-13-9(3-4-14)7-17-2/h5,9,13-14H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106162230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).