5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid

C16H19NO4 — CID 106362472

IUPAC5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNC3CCCC3CO)ccc2o1
InChIInChI=1S/C16H19NO4/c18-9-11-2-1-3-13(11)17-8-10-4-5-14-12(6-10)7-15(21-14)16(19)20/h4-7,11,13,17-18H,1-3,8-9H2,(H,19,20)
InChIKeyMIISPRPOAITRIJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.38
Rot. Bonds5

About 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid

5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 106362472) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID106362472
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(CNC3CCCC3CO)ccc2o1
InChIInChI=1S/C16H19NO4/c18-9-11-2-1-3-13(11)17-8-10-4-5-14-12(6-10)7-15(21-14)16(19)20/h4-7,11,13,17-18H,1-3,8-9H2,(H,19,20)
InChIKeyMIISPRPOAITRIJ-UHFFFAOYSA-N
XLogP2.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
[2-[(4-cyclopropylphenyl)methylamino]cyclopentyl]methanol
CID 106359397
5-[(2,6-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65295059
[2-[(3,4-dibromophenyl)methylamino]cyclohexyl]methanol
CID 113255328
2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid
CID 106362480
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclopentyl]methanol
CID 115655020
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106362476
[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]cyclopentyl]methanol
CID 103838416
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
3-[[(2-ethylcyclopentyl)amino]methyl]benzoic acid
CID 122031906

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid (CID 106362472) is 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(CNC3CCCC3CO)ccc2o1.
What is the InChIKey of 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is MIISPRPOAITRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-9-11-2-1-3-13(11)17-8-10-4-5-14-12(6-10)7-15(21-14)16(19)20/h4-7,11,13,17-18H,1-3,8-9H2,(H,19,20).
What are the key properties of 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid?
5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).