5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid

C14H17NO6 — CID 107853984

IUPAC5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNC(CO)(CO)CO)ccc2o1
InChIInChI=1S/C14H17NO6/c16-6-14(7-17,8-18)15-5-9-1-2-11-10(3-9)4-12(21-11)13(19)20/h1-4,15-18H,5-8H2,(H,19,20)
InChIKeyRVFKZYIQUOZHKT-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.06
Rot. Bonds7

About 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid

5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 107853984) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID107853984
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNC(CO)(CO)CO)ccc2o1
InChIInChI=1S/C14H17NO6/c16-6-14(7-17,8-18)15-5-9-1-2-11-10(3-9)4-12(21-11)13(19)20/h1-4,15-18H,5-8H2,(H,19,20)
InChIKeyRVFKZYIQUOZHKT-UHFFFAOYSA-N
XLogP-0.06
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-[(4-methylanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103234858
5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106362472
5-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106191024
5-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236995
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
5-[[2-(diethylamino)ethylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 103234103
5-[(2-methylsulfanylpropylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103265483
5-[(1,2-oxazol-5-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106419864
5-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103239119
5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
5-[(2-prop-2-ynylsulfanylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106430011

Frequently Asked Questions

What is the IUPAC name of 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid (CID 107853984) is 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNC(CO)(CO)CO)ccc2o1.
What is the InChIKey of 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is RVFKZYIQUOZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c16-6-14(7-17,8-18)15-5-9-1-2-11-10(3-9)4-12(21-11)13(19)20/h1-4,15-18H,5-8H2,(H,19,20).
What are the key properties of 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.06, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107853984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).