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

C15H17N3O3 — CID 81155983

IUPAC1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2noc(CNC3(C(=O)O)CCC3)n2)cc1
InChIInChI=1S/C15H17N3O3/c1-10-3-5-11(6-4-10)13-17-12(21-18-13)9-16-15(14(19)20)7-2-8-15/h3-6,16H,2,7-9H2,1H3,(H,19,20)
InChIKeyBQHAUJXCCKCGIH-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.14
Rot. Bonds5

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

1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81155983) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
PubChem CID81155983
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
SMILESCc1ccc(-c2noc(CNC3(C(=O)O)CCC3)n2)cc1
InChIInChI=1S/C15H17N3O3/c1-10-3-5-11(6-4-10)13-17-12(21-18-13)9-16-15(14(19)20)7-2-8-15/h3-6,16H,2,7-9H2,1H3,(H,19,20)
InChIKeyBQHAUJXCCKCGIH-UHFFFAOYSA-N
XLogP2.14
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81167549
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79845872
3-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine
CID 107424344
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine-4-carboxamide
CID 6485256
phenyl N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322864
N-hydroxy-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 46190553
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034
(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methylcarbamic acid
CID 69190964
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810
1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylamino]cyclobutane-1-carboxylic acid
CID 81156261
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid (CID 81155983) is 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid is Cc1ccc(-c2noc(CNC3(C(=O)O)CCC3)n2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is BQHAUJXCCKCGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-3-5-11(6-4-10)13-17-12(21-18-13)9-16-15(14(19)20)7-2-8-15/h3-6,16H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid?
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81155983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).