3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C13H14N4O3 — CID 137240810

IUPAC3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=NO[C@@H]1CCN(c2cccc(-c3noc(=O)[nH]3)c2)C1
InChIInChI=1S/C13H14N4O3/c1-14-19-11-5-6-17(8-11)10-4-2-3-9(7-10)12-15-13(18)20-16-12/h2-4,7,11H,1,5-6,8H2,(H,15,16,18)/t11-/m1/s1
InChIKeyYUDBHZPUKRDZCC-LLVKDONJSA-N
MW274.28 g/mol
LogP1.24
Rot. Bonds4

About 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137240810) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137240810
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESC=NO[C@@H]1CCN(c2cccc(-c3noc(=O)[nH]3)c2)C1
InChIInChI=1S/C13H14N4O3/c1-14-19-11-5-6-17(8-11)10-4-2-3-9(7-10)12-15-13(18)20-16-12/h2-4,7,11H,1,5-6,8H2,(H,15,16,18)/t11-/m1/s1
InChIKeyYUDBHZPUKRDZCC-LLVKDONJSA-N
XLogP1.24
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 137240810) is 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is C=NO[C@@H]1CCN(c2cccc(-c3noc(=O)[nH]3)c2)C1.
What is the InChIKey of 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YUDBHZPUKRDZCC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-14-19-11-5-6-17(8-11)10-4-2-3-9(7-10)12-15-13(18)20-16-12/h2-4,7,11H,1,5-6,8H2,(H,15,16,18)/t11-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 274.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-(methylideneamino)oxypyrrolidin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137240810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).