(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile

C13H22N2O — CID 122532890

IUPAC(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C13H22N2O/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4/h8-12H,6H2,1-5H3/t10-,11-,12-/m0/s1
InChIKeyOVNHDIUTJBHJPM-SRVKXCTJSA-N
MW222.33 g/mol
LogP2.22
Rot. Bonds3

About (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile

(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 122532890) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID122532890
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C
InChIInChI=1S/C13H22N2O/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4/h8-12H,6H2,1-5H3/t10-,11-,12-/m0/s1
InChIKeyOVNHDIUTJBHJPM-SRVKXCTJSA-N
XLogP2.22
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile (CID 122532890) is (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)C(=O)[C@@H]1C[C@@H](C#N)[C@H](C)N1C(C)C.
What is the InChIKey of (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is OVNHDIUTJBHJPM-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H22N2O/c1-8(2)13(16)12-6-11(7-14)10(5)15(12)9(3)4/h8-12H,6H2,1-5H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile?
(2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-methyl-5-(2-methylpropanoyl)-1-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 122532890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).