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

C18H20F2N2O2 — CID 10382216

IUPAC4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C18H20F2N2O2/c19-18(20,14-6-2-1-3-7-14)16(23)10-8-15-9-11-17(24)22(15)13-5-4-12-21/h1-3,6-8,10,15-16,23H,4-5,9,11,13H2/b10-8+/t15-,16?/m0/s1
InChIKeyPCQVBCPCGQKESV-GNHPBKGPSA-N
MW334.37 g/mol
LogP2.99
Rot. Bonds7

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

4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile (PubChem CID 10382216) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile
PubChem CID10382216
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C18H20F2N2O2/c19-18(20,14-6-2-1-3-7-14)16(23)10-8-15-9-11-17(24)22(15)13-5-4-12-21/h1-3,6-8,10,15-16,23H,4-5,9,11,13H2/b10-8+/t15-,16?/m0/s1
InChIKeyPCQVBCPCGQKESV-GNHPBKGPSA-N
XLogP2.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile?
The IUPAC name of 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile (CID 10382216) is 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile is N#CCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile?
The InChIKey is PCQVBCPCGQKESV-GNHPBKGPSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c19-18(20,14-6-2-1-3-7-14)16(23)10-8-15-9-11-17(24)22(15)13-5-4-12-21/h1-3,6-8,10,15-16,23H,4-5,9,11,13H2/b10-8+/t15-,16?/m0/s1.
What are the key properties of 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile?
4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile has a molecular weight of 334.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 10382216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).