1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

C9H11N3O4 — CID 106406108

IUPAC1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ncon2)CCC1
InChIInChI=1S/C9H11N3O4/c13-7(9(8(14)15)2-1-3-9)10-4-6-11-5-16-12-6/h5H,1-4H2,(H,10,13)(H,14,15)
InChIKeyMCQMRSICAANVEK-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.06
Rot. Bonds4

About 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid

1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 106406108) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID106406108
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ncon2)CCC1
InChIInChI=1S/C9H11N3O4/c13-7(9(8(14)15)2-1-3-9)10-4-6-11-5-16-12-6/h5H,1-4H2,(H,10,13)(H,14,15)
InChIKeyMCQMRSICAANVEK-UHFFFAOYSA-N
XLogP-0.06
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-(1,2,4-oxadiazol-3-ylmethyl)cyclobutane-1-carboxamide
CID 106398598
1-(aminomethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 106396843
4-(N'-hydroxycarbamimidoyl)-N-(1,2,4-oxadiazol-3-ylmethyl)oxane-4-carboxamide
CID 106405899
3-methyl-1-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 106403135
N-(1,2,4-oxadiazol-3-ylmethyl)-4-phenylpiperidine-4-carboxamide
CID 106396970
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
2-(cyclopentylamino)-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
CID 106396900
N-(1,2,4-oxadiazol-3-ylmethyl)-3-propylpyrrolidine-3-carboxamide
CID 106396912
1-(furan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097630
1-[[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 106404307
(3S)-N-(1,2,4-oxadiazol-3-ylmethyl)piperidine-3-carboxamide
CID 106396842
(2R,5S)-5-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 106394645

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid (CID 106406108) is 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCc2ncon2)CCC1.
What is the InChIKey of 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is MCQMRSICAANVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-7(9(8(14)15)2-1-3-9)10-4-6-11-5-16-12-6/h5H,1-4H2,(H,10,13)(H,14,15).
What are the key properties of 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106406108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).