3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid

C15H15N3O4 — CID 90145948

IUPAC3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid
SMILESCc1nc(-c2ccc3oc(CNCCC(=O)O)cc3c2)no1
InChIInChI=1S/C15H15N3O4/c1-9-17-15(18-22-9)10-2-3-13-11(6-10)7-12(21-13)8-16-5-4-14(19)20/h2-3,6-7,16H,4-5,8H2,1H3,(H,19,20)
InChIKeyQRPXXRGMTZQJLZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.36
Rot. Bonds6

About 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid

3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid (PubChem CID 90145948) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid
PubChem CID90145948
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid
SMILESCc1nc(-c2ccc3oc(CNCCC(=O)O)cc3c2)no1
InChIInChI=1S/C15H15N3O4/c1-9-17-15(18-22-9)10-2-3-13-11(6-10)7-12(21-13)8-16-5-4-14(19)20/h2-3,6-7,16H,4-5,8H2,1H3,(H,19,20)
InChIKeyQRPXXRGMTZQJLZ-UHFFFAOYSA-N
XLogP2.36
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 43466352
3-[[4-[5-[1,2-bis(3,5-dimethylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
CID 174704681
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde
CID 178051421
2-[[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]methylamino]propane-1,3-diol
CID 74221017
N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877601
N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
CID 143877565
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pentanoic acid
CID 106401677
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid (CID 90145948) is 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid is Cc1nc(-c2ccc3oc(CNCCC(=O)O)cc3c2)no1.
What is the InChIKey of 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid?
The InChIKey is QRPXXRGMTZQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-17-15(18-22-9)10-2-3-13-11(6-10)7-12(21-13)8-16-5-4-14(19)20/h2-3,6-7,16H,4-5,8H2,1H3,(H,19,20).
What are the key properties of 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid?
3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-1-benzofuran-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 90145948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).