(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C16H19N3O3 — CID 125137903

IUPAC(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCCCOCc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1
InChIInChI=1S/C16H19N3O3/c1-2-8-21-11-14-17-16(18-22-14)12-9-15(20)19(10-12)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/t12-/m0/s1
InChIKeyZWONIRDEVQLPAZ-LBPRGKRZSA-N
MW301.35 g/mol
LogP2.52
Rot. Bonds6

About (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 125137903) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID125137903
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCCCOCc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1
InChIInChI=1S/C16H19N3O3/c1-2-8-21-11-14-17-16(18-22-14)12-9-15(20)19(10-12)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/t12-/m0/s1
InChIKeyZWONIRDEVQLPAZ-LBPRGKRZSA-N
XLogP2.52
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]-1-phenylpyrrolidin-2-one
CID 100691836
1-phenyl-4-[5-(1-phenylpropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 53183294
4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91906730
(4S)-4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-phenylpyrrolidin-2-one
CID 94199937
(4R)-1-(3-chloro-4-fluorophenyl)-4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99744796
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247
1-[4-[(3-fluorophenyl)methoxy]phenyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 67011889
4-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 91906748
(4R)-1-(4-methoxyphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 95105709
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
4-[5-(2-ethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91916842
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829

Frequently Asked Questions

What is the IUPAC name of (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 125137903) is (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is CCCOCc1nc([C@H]2CC(=O)N(c3ccccc3)C2)no1.
What is the InChIKey of (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is ZWONIRDEVQLPAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-8-21-11-14-17-16(18-22-14)12-9-15(20)19(10-12)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3/t12-/m0/s1.
What are the key properties of (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
(4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 301.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-phenyl-4-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 125137903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).