2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid

C13H15NO4 — CID 116986338

IUPAC2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid
SMILESCNC(C(=O)O)c1c2c(cc3c1OCC3)OCC2
InChIInChI=1S/C13H15NO4/c1-14-11(13(15)16)10-8-3-5-17-9(8)6-7-2-4-18-12(7)10/h6,11,14H,2-5H2,1H3,(H,15,16)
InChIKeyCVEHLLLYRUKPTQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.90
Rot. Bonds3

About 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid

2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid (PubChem CID 116986338) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid
PubChem CID116986338
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid
SMILESCNC(C(=O)O)c1c2c(cc3c1OCC3)OCC2
InChIInChI=1S/C13H15NO4/c1-14-11(13(15)16)10-8-3-5-17-9(8)6-7-2-4-18-12(7)10/h6,11,14H,2-5H2,1H3,(H,15,16)
InChIKeyCVEHLLLYRUKPTQ-UHFFFAOYSA-N
XLogP0.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)butan-1-amine
CID 116986337
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-N-methylethanamine
CID 115010139
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687
methyl 3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoate
CID 116986293
N-phenyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-carboxamide
CID 113200012
1-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-2-(methylamino)ethanol
CID 117413072
2,2,2-trifluoro-N-[(2R)-1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propan-2-yl]acetamide
CID 10543332
2,2,2-trifluoro-N-[(2S)-1-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propan-2-yl]acetamide
CID 10639049
2,2-dimethyl-N-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]propanamide
CID 113095519
N,N-diethyl-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetamide
CID 113199444
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)oxetane-3-carboxylic acid
CID 116986324
N-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)cyclopropanecarboxamide
CID 113095385

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid?
The IUPAC name of 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid (CID 116986338) is 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid.
What is the SMILES notation for 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid?
The canonical SMILES for 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid is CNC(C(=O)O)c1c2c(cc3c1OCC3)OCC2.
What is the InChIKey of 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid?
The InChIKey is CVEHLLLYRUKPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-11(13(15)16)10-8-3-5-17-9(8)6-7-2-4-18-12(7)10/h6,11,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid?
2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetic acid is sourced from PubChem (CID 116986338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).