4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid

C13H21N3O4 — CID 66236625

IUPAC4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCCCCc1noc(CN(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C13H21N3O4/c1-3-4-5-11-14-12(20-15-11)6-16(2)10-8-19-7-9(10)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyFIENCZWCHQIBPW-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.94
Rot. Bonds7

About 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236625) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236625
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCCCCc1noc(CN(C)C2COCC2C(=O)O)n1
InChIInChI=1S/C13H21N3O4/c1-3-4-5-11-14-12(20-15-11)6-16(2)10-8-19-7-9(10)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyFIENCZWCHQIBPW-UHFFFAOYSA-N
XLogP0.94
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66236625) is 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid is CCCCc1noc(CN(C)C2COCC2C(=O)O)n1.
What is the InChIKey of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is FIENCZWCHQIBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-4-5-11-14-12(20-15-11)6-16(2)10-8-19-7-9(10)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).