4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

C16H21N3O4 — CID 111442679

IUPAC4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCC(CO)C1
InChIInChI=1S/C16H21N3O4/c20-11-12-6-7-18(8-12)9-14(21)10-19-15(17-23-16(19)22)13-4-2-1-3-5-13/h1-5,12,14,20-21H,6-11H2
InChIKeyKGJSPXQKISNXAO-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.18
Rot. Bonds6

About 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 111442679) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID111442679
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCC(CO)C1
InChIInChI=1S/C16H21N3O4/c20-11-12-6-7-18(8-12)9-14(21)10-19-15(17-23-16(19)22)13-4-2-1-3-5-13/h1-5,12,14,20-21H,6-11H2
InChIKeyKGJSPXQKISNXAO-UHFFFAOYSA-N
XLogP0.18
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 111442679) is 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCC(CO)C1.
What is the InChIKey of 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is KGJSPXQKISNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-11-12-6-7-18(8-12)9-14(21)10-19-15(17-23-16(19)22)13-4-2-1-3-5-13/h1-5,12,14,20-21H,6-11H2.
What are the key properties of 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 319.36 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 111442679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).