(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C19H21N3O4 — CID 164641377

IUPAC(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2noc(-c3cccc4c3OCCO4)n2)CN1CC1CCC1
InChIInChI=1S/C19H21N3O4/c23-16-9-13(11-22(16)10-12-3-1-4-12)18-20-19(26-21-18)14-5-2-6-15-17(14)25-8-7-24-15/h2,5-6,12-13H,1,3-4,7-11H2/t13-/m0/s1
InChIKeyKXODNDHPBFQJHF-ZDUSSCGKSA-N
MW355.39 g/mol
LogP2.62
Rot. Bonds4

About (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 164641377) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID164641377
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2noc(-c3cccc4c3OCCO4)n2)CN1CC1CCC1
InChIInChI=1S/C19H21N3O4/c23-16-9-13(11-22(16)10-12-3-1-4-12)18-20-19(26-21-18)14-5-2-6-15-17(14)25-8-7-24-15/h2,5-6,12-13H,1,3-4,7-11H2/t13-/m0/s1
InChIKeyKXODNDHPBFQJHF-ZDUSSCGKSA-N
XLogP2.62
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 164641377) is (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is O=C1C[C@H](c2noc(-c3cccc4c3OCCO4)n2)CN1CC1CCC1.
What is the InChIKey of (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is KXODNDHPBFQJHF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-16-9-13(11-22(16)10-12-3-1-4-12)18-20-19(26-21-18)14-5-2-6-15-17(14)25-8-7-24-15/h2,5-6,12-13H,1,3-4,7-11H2/t13-/m0/s1.
What are the key properties of (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
(4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 355.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(cyclobutylmethyl)-4-[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 164641377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).