2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid

C12H14BrN3O4 — CID 61008533

IUPAC2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C12H14BrN3O4/c1-2-5-16(7-11(17)18)6-10-14-15-12(20-10)8-3-4-9(13)19-8/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeySNDHRFZZMQRDQU-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.39
Rot. Bonds7

About 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid

2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid (PubChem CID 61008533) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid
PubChem CID61008533
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1nnc(-c2ccc(Br)o2)o1
InChIInChI=1S/C12H14BrN3O4/c1-2-5-16(7-11(17)18)6-10-14-15-12(20-10)8-3-4-9(13)19-8/h3-4H,2,5-7H2,1H3,(H,17,18)
InChIKeySNDHRFZZMQRDQU-UHFFFAOYSA-N
XLogP2.39
TPSA92.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid?
The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid (CID 61008533) is 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1nnc(-c2ccc(Br)o2)o1.
What is the InChIKey of 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid?
The InChIKey is SNDHRFZZMQRDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-5-16(7-11(17)18)6-10-14-15-12(20-10)8-3-4-9(13)19-8/h3-4H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid?
2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid has a molecular weight of 344.17 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetic acid is sourced from PubChem (CID 61008533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).