1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid

C12H13N3O4 — CID 81167549

IUPAC1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2nc(-c3ccco3)no2)CCC1
InChIInChI=1S/C12H13N3O4/c16-11(17)12(4-2-5-12)13-7-9-14-10(15-19-9)8-3-1-6-18-8/h1,3,6,13H,2,4-5,7H2,(H,16,17)
InChIKeyCEHXQKAYCVWQTB-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.43
Rot. Bonds5

About 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid

1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167549) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID81167549
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCc2nc(-c3ccco3)no2)CCC1
InChIInChI=1S/C12H13N3O4/c16-11(17)12(4-2-5-12)13-7-9-14-10(15-19-9)8-3-1-6-18-8/h1,3,6,13H,2,4-5,7H2,(H,16,17)
InChIKeyCEHXQKAYCVWQTB-UHFFFAOYSA-N
XLogP1.43
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81155983
3,3,3-trifluoro-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylpropanoic acid
CID 79789396
2-cyclopropyl-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 62694884
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 62716647
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 36803725
1-[5-(furan-2-yl)-1,2-oxazol-3-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 90502766
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 43245014
3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 71942995
3-(furan-2-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806052
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689
2-[ethyl-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]amino]-2-methylpropanoic acid
CID 62822562
3-[(4-chlorophenyl)methyl]-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]oxolan-3-amine
CID 138992347

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid (CID 81167549) is 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCc2nc(-c3ccco3)no2)CCC1.
What is the InChIKey of 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is CEHXQKAYCVWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-11(17)12(4-2-5-12)13-7-9-14-10(15-19-9)8-3-1-6-18-8/h1,3,6,13H,2,4-5,7H2,(H,16,17).
What are the key properties of 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).