(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

C10H16N2O — CID 176757621

IUPAC(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1[C@H](C#N)CC[C@@H]1C
InChIInChI=1S/C10H16N2O/c1-7(2)10(13)12-8(3)4-5-9(12)6-11/h7-9H,4-5H2,1-3H3/t8-,9-/m0/s1
InChIKeyOWSDATCYXHYJJQ-IUCAKERBSA-N
MW180.25 g/mol
LogP1.55
Rot. Bonds1

About (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile

(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (PubChem CID 176757621) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
PubChem CID176757621
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
SMILESCC(C)C(=O)N1[C@H](C#N)CC[C@@H]1C
InChIInChI=1S/C10H16N2O/c1-7(2)10(13)12-8(3)4-5-9(12)6-11/h7-9H,4-5H2,1-3H3/t8-,9-/m0/s1
InChIKeyOWSDATCYXHYJJQ-IUCAKERBSA-N
XLogP1.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile (CID 176757621) is (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is CC(C)C(=O)N1[C@H](C#N)CC[C@@H]1C.
What is the InChIKey of (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
The InChIKey is OWSDATCYXHYJJQ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16N2O/c1-7(2)10(13)12-8(3)4-5-9(12)6-11/h7-9H,4-5H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile?
(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile has a molecular weight of 180.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 176757621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).