(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile

C16H18N2O2 — CID 54732506

IUPAC(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
SMILESCCC(C)[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,14,19H,3,10H2,1-2H3/t11?,14-/m0/s1
InChIKeyZVDQIIXDDDGPPW-IAXJKZSUSA-N
MW270.33 g/mol
LogP2.78
Rot. Bonds4

About (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile

(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile (PubChem CID 54732506) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
PubChem CID54732506
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile
SMILESCCC(C)[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,14,19H,3,10H2,1-2H3/t11?,14-/m0/s1
InChIKeyZVDQIIXDDDGPPW-IAXJKZSUSA-N
XLogP2.78
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The IUPAC name of (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile (CID 54732506) is (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The canonical SMILES for (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile is CCC(C)[C@H]1C(O)=C(C#N)C(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
The InChIKey is ZVDQIIXDDDGPPW-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-11(2)14-15(19)13(9-17)16(20)18(14)10-12-7-5-4-6-8-12/h4-8,11,14,19H,3,10H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile?
(2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-butan-2-yl-3-hydroxy-5-oxo-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 54732506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).