(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate

C16H18N2O3 — CID 71999017

IUPAC(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCc1cc(C#N)cc(C)c1OC(=O)CCN1CCCC1=O
InChIInChI=1S/C16H18N2O3/c1-11-8-13(10-17)9-12(2)16(11)21-15(20)5-7-18-6-3-4-14(18)19/h8-9H,3-7H2,1-2H3
InChIKeyOVJDZKHPLYKJNG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.09
Rot. Bonds4

About (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate

(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 71999017) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID71999017
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate
SMILESCc1cc(C#N)cc(C)c1OC(=O)CCN1CCCC1=O
InChIInChI=1S/C16H18N2O3/c1-11-8-13(10-17)9-12(2)16(11)21-15(20)5-7-18-6-3-4-14(18)19/h8-9H,3-7H2,1-2H3
InChIKeyOVJDZKHPLYKJNG-UHFFFAOYSA-N
XLogP2.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate (CID 71999017) is (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate is Cc1cc(C#N)cc(C)c1OC(=O)CCN1CCCC1=O.
What is the InChIKey of (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is OVJDZKHPLYKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-8-13(10-17)9-12(2)16(11)21-15(20)5-7-18-6-3-4-14(18)19/h8-9H,3-7H2,1-2H3.
What are the key properties of (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate?
(4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 286.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,6-dimethylphenyl) 3-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 71999017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).