(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C19H24N2O — CID 42631007

IUPAC(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H24N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-9,17-18H,3,6-7,12-15H2,1H3/t17-,18-/m1/s1
InChIKeyVKXYLXZLODSKCD-QZTJIDSGSA-N
MW296.41 g/mol
LogP2.37
Rot. Bonds2

About (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 42631007) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID42631007
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1
InChIInChI=1S/C19H24N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-9,17-18H,3,6-7,12-15H2,1H3/t17-,18-/m1/s1
InChIKeyVKXYLXZLODSKCD-QZTJIDSGSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 42631007) is (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1.
What is the InChIKey of (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is VKXYLXZLODSKCD-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H24N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-9,17-18H,3,6-7,12-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 296.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 42631007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).