5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid

C12H17NO5 — CID 106297075

IUPAC5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2(CO)CCOCC2)o1
InChIInChI=1S/C12H17NO5/c14-8-12(3-5-17-6-4-12)13-7-9-1-2-10(18-9)11(15)16/h1-2,13-14H,3-8H2,(H,15,16)
InChIKeyHFQVIGHSKFYLSC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.61
Rot. Bonds5

About 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid

5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 106297075) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID106297075
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC2(CO)CCOCC2)o1
InChIInChI=1S/C12H17NO5/c14-8-12(3-5-17-6-4-12)13-7-9-1-2-10(18-9)11(15)16/h1-2,13-14H,3-8H2,(H,15,16)
InChIKeyHFQVIGHSKFYLSC-UHFFFAOYSA-N
XLogP0.61
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

[4-[(5-ethylfuran-2-yl)methylamino]oxan-4-yl]methanol
CID 103765942
[5-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]furan-2-yl]methanol
CID 115762994
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
[5-[[(4-methyloxan-4-yl)amino]methyl]furan-2-yl]methanol
CID 115758150
5-[[(1-morpholin-4-ylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 90652941
[4-[(3,5-difluorophenyl)methylamino]oxan-4-yl]methanol
CID 113338447
[1-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]cyclobutyl]methanol
CID 115733353
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
CID 71984686
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106300321
5-[[(1-hydroxycyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 65107448

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid (CID 106297075) is 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNC2(CO)CCOCC2)o1.
What is the InChIKey of 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is HFQVIGHSKFYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c14-8-12(3-5-17-6-4-12)13-7-9-1-2-10(18-9)11(15)16/h1-2,13-14H,3-8H2,(H,15,16).
What are the key properties of 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid?
5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 106297075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).