4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate

C19H22F2N2O3 — CID 90787596

IUPAC4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
SMILESN#COCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H22F2N2O3/c20-19(21,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-26-14-22/h1-3,6-8,10,16-17,24H,4-5,9,11-13H2/t16-,17+/m0/s1
InChIKeyKAYGFVFDSNGNMK-DLBZAZTESA-N
MW364.39 g/mol
LogP2.96
Rot. Bonds9

About 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate

4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate (PubChem CID 90787596) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate.

Molecular Properties

Compound Name4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
PubChem CID90787596
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate
SMILESN#COCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H22F2N2O3/c20-19(21,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-26-14-22/h1-3,6-8,10,16-17,24H,4-5,9,11-13H2/t16-,17+/m0/s1
InChIKeyKAYGFVFDSNGNMK-DLBZAZTESA-N
XLogP2.96
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate?
The IUPAC name of 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate (CID 90787596) is 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate.
What is the SMILES notation for 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate?
The canonical SMILES for 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate is N#COCCCCN1C(=O)CC[C@@H]1C=C[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate?
The InChIKey is KAYGFVFDSNGNMK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22F2N2O3/c20-19(21,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-26-14-22/h1-3,6-8,10,16-17,24H,4-5,9,11-13H2/t16-,17+/m0/s1.
What are the key properties of 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate?
4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate has a molecular weight of 364.39 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butyl cyanate is sourced from PubChem (CID 90787596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).