methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid

C15H17NO7 — CID 22144942

IUPACmethyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid
SMILESCOC(=O)c1cc(CC(C)N)c2occc2c1.O=C(O)C(=O)O
InChIInChI=1S/C13H15NO3.C2H2O4/c1-8(14)5-10-7-11(13(15)16-2)6-9-3-4-17-12(9)10;3-1(4)2(5)6/h3-4,6-8H,5,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXEGFVOOEBXKHNP-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.26
Rot. Bonds3

About methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid

methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid (PubChem CID 22144942) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid
PubChem CID22144942
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Namemethyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid
SMILESCOC(=O)c1cc(CC(C)N)c2occc2c1.O=C(O)C(=O)O
InChIInChI=1S/C13H15NO3.C2H2O4/c1-8(14)5-10-7-11(13(15)16-2)6-9-3-4-17-12(9)10;3-1(4)2(5)6/h3-4,6-8H,5,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXEGFVOOEBXKHNP-UHFFFAOYSA-N
XLogP1.26
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-(2-aminopropyl)-N-hydroxy-N-propan-2-yl-1-benzofuran-5-carboxamide
CID 87923070
1-(5-propan-2-yl-1-benzofuran-7-yl)propan-2-amine;hydrochloride
CID 22144863
7-bromo-1-benzofuran-5-carboxamide;methyl 7-bromo-1-benzofuran-5-carboxylate
CID 159868625
methyl 4-amino-3-(2-aminopropyl)-5-methoxybenzoate
CID 166807553
7-ethyl-1-benzofuran-5-carboxylic acid
CID 83817922
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
1-(7-methoxy-1-benzofuran-4-yl)propan-2-amine
CID 117293594
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid?
The IUPAC name of methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid (CID 22144942) is methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid.
What is the SMILES notation for methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid?
The canonical SMILES for methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid is COC(=O)c1cc(CC(C)N)c2occc2c1.O=C(O)C(=O)O.
What is the InChIKey of methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid?
The InChIKey is XEGFVOOEBXKHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C2H2O4/c1-8(14)5-10-7-11(13(15)16-2)6-9-3-4-17-12(9)10;3-1(4)2(5)6/h3-4,6-8H,5,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid?
methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid has a molecular weight of 323.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-aminopropyl)-1-benzofuran-5-carboxylate;oxalic acid is sourced from PubChem (CID 22144942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).