1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile

C14H24N2O2 — CID 174605895

IUPAC1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1C(O)C(C#N)C(=O)N1CCC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-9(2)11-12(17)10(8-15)13(18)16(11)7-6-14(3,4)5/h9-12,17H,6-7H2,1-5H3
InChIKeyVNHGKNQTRSXTEM-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.79
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile

1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 174605895) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID174605895
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1C(O)C(C#N)C(=O)N1CCC(C)(C)C
InChIInChI=1S/C14H24N2O2/c1-9(2)11-12(17)10(8-15)13(18)16(11)7-6-14(3,4)5/h9-12,17H,6-7H2,1-5H3
InChIKeyVNHGKNQTRSXTEM-UHFFFAOYSA-N
XLogP1.79
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile (CID 174605895) is 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)C1C(O)C(C#N)C(=O)N1CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is VNHGKNQTRSXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-9(2)11-12(17)10(8-15)13(18)16(11)7-6-14(3,4)5/h9-12,17H,6-7H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile?
1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 252.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-5-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 174605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).