(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile

C16H17FN2O2 — CID 54693638

IUPAC(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile
SMILESCC(C)C[C@@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-10(2)7-14-15(20)13(8-18)16(21)19(14)9-11-3-5-12(17)6-4-11/h3-6,10,14,20H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyDOWBFMVVVARINN-CQSZACIVSA-N
MW288.32 g/mol
LogP2.92
Rot. Bonds4

About (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile

(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile (PubChem CID 54693638) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile
PubChem CID54693638
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile
SMILESCC(C)C[C@@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O2/c1-10(2)7-14-15(20)13(8-18)16(21)19(14)9-11-3-5-12(17)6-4-11/h3-6,10,14,20H,7,9H2,1-2H3/t14-/m1/s1
InChIKeyDOWBFMVVVARINN-CQSZACIVSA-N
XLogP2.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile?
The IUPAC name of (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile (CID 54693638) is (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile?
The canonical SMILES for (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile is CC(C)C[C@@H]1C(O)=C(C#N)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile?
The InChIKey is DOWBFMVVVARINN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10(2)7-14-15(20)13(8-18)16(21)19(14)9-11-3-5-12(17)6-4-11/h3-6,10,14,20H,7,9H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile?
(2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile has a molecular weight of 288.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 54693638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).