1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone

C18H22N4O2 — CID 120863736

IUPAC1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNC1(c2noc(C3CCCN3C(=O)Cc3ccccc3)n2)CCC1
InChIInChI=1S/C18H22N4O2/c19-18(9-5-10-18)17-20-16(24-21-17)14-8-4-11-22(14)15(23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12,19H2
InChIKeyIHYQEGLEBJYFCV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 120863736) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID120863736
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESNC1(c2noc(C3CCCN3C(=O)Cc3ccccc3)n2)CCC1
InChIInChI=1S/C18H22N4O2/c19-18(9-5-10-18)17-20-16(24-21-17)14-8-4-11-22(14)15(23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12,19H2
InChIKeyIHYQEGLEBJYFCV-UHFFFAOYSA-N
XLogP2.31
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120856245
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
CID 120856196
1-[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 813005
1-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 120868817
1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 120852449
1-[5-(1-benzylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852442
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 125127100
[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone;hydrochloride
CID 120863563
2-(2-chlorophenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 98042141

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 120863736) is 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone is NC1(c2noc(C3CCCN3C(=O)Cc3ccccc3)n2)CCC1.
What is the InChIKey of 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is IHYQEGLEBJYFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-18(9-5-10-18)17-20-16(24-21-17)14-8-4-11-22(14)15(23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12,19H2.
What are the key properties of 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone?
1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 326.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 120863736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).