(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile

C36H33F2N5O5 — CID 160501661

IUPAC(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1.NC(=NO)[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIInChI=1S/C18H18FN3O3.C18H15FN2O2/c19-14-3-1-2-12(8-14)11-25-16-6-4-15(5-7-16)22-10-13(9-17(22)23)18(20)21-24;19-15-3-1-2-13(8-15)12-23-17-6-4-16(5-7-17)21-11-14(10-20)9-18(21)22/h1-8,13,24H,9-11H2,(H2,20,21);1-8,14H,9,11-12H2/t13-;14-/m10/s1
InChIKeyQRWAYBGBVJHANU-KHAUVTNHSA-N
MW653.69 g/mol
LogP5.79
Rot. Bonds9

About (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile

(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile (PubChem CID 160501661) has the molecular formula C36H33F2N5O5 and a molecular weight of 653.69 g/mol. Its IUPAC name is (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile
PubChem CID160501661
Molecular FormulaC36H33F2N5O5
Molecular Weight653.69 g/mol
Exact Mass653.24
IUPAC Name(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#C[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1.NC(=NO)[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1
InChIInChI=1S/C18H18FN3O3.C18H15FN2O2/c19-14-3-1-2-12(8-14)11-25-16-6-4-15(5-7-16)22-10-13(9-17(22)23)18(20)21-24;19-15-3-1-2-13(8-15)12-23-17-6-4-16(5-7-17)21-11-14(10-20)9-18(21)22/h1-8,13,24H,9-11H2,(H2,20,21);1-8,14H,9,11-12H2/t13-;14-/m10/s1
InChIKeyQRWAYBGBVJHANU-KHAUVTNHSA-N
XLogP5.79
TPSA141.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile (CID 160501661) is (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile is N#C[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1.NC(=NO)[C@@H]1CC(=O)N(c2ccc(OCc3cccc(F)c3)cc2)C1.
What is the InChIKey of (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is QRWAYBGBVJHANU-KHAUVTNHSA-N. The full InChI is InChI=1S/C18H18FN3O3.C18H15FN2O2/c19-14-3-1-2-12(8-14)11-25-16-6-4-15(5-7-16)22-10-13(9-17(22)23)18(20)21-24;19-15-3-1-2-13(8-15)12-23-17-6-4-16(5-7-17)21-11-14(10-20)9-18(21)22/h1-8,13,24H,9-11H2,(H2,20,21);1-8,14H,9,11-12H2/t13-;14-/m10/s1.
What are the key properties of (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile?
(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 653.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-N'-hydroxy-5-oxopyrrolidine-3-carboximidamide;(3R)-1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 160501661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).