4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

C14H22N2O4 — CID 103557483

IUPAC4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOC1(Cc2nnc(CC(C)(C)CC(=O)O)o2)CCC1
InChIInChI=1S/C14H22N2O4/c1-13(2,9-12(17)18)7-10-15-16-11(20-10)8-14(19-3)5-4-6-14/h4-9H2,1-3H3,(H,17,18)
InChIKeyYHPAKKBKOMZTKH-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.22
Rot. Bonds7

About 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid

4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 103557483) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID103557483
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
SMILESCOC1(Cc2nnc(CC(C)(C)CC(=O)O)o2)CCC1
InChIInChI=1S/C14H22N2O4/c1-13(2,9-12(17)18)7-10-15-16-11(20-10)8-14(19-3)5-4-6-14/h4-9H2,1-3H3,(H,17,18)
InChIKeyYHPAKKBKOMZTKH-UHFFFAOYSA-N
XLogP2.22
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid (CID 103557483) is 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is COC1(Cc2nnc(CC(C)(C)CC(=O)O)o2)CCC1.
What is the InChIKey of 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is YHPAKKBKOMZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-13(2,9-12(17)18)7-10-15-16-11(20-10)8-14(19-3)5-4-6-14/h4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1-methoxycyclobutyl)methyl]-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103557483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).