(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C19H23ClN2O — CID 44564589

IUPAC(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN2O/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyCERLNDRLDQEXDA-IAGOWNOFSA-N
MW330.86 g/mol
LogP3.02
Rot. Bonds2

About (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44564589) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44564589
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN2O/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3/t16-,17-/m1/s1
InChIKeyCERLNDRLDQEXDA-IAGOWNOFSA-N
XLogP3.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.02
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)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44564589) is (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl.
What is the InChIKey of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is CERLNDRLDQEXDA-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3/t16-,17-/m1/s1.
What are the key properties of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 330.86 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44564589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).