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

C17H23ClN2O — CID 44565107

IUPAC(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-19-16(14-7-3-4-8-15(14)18)11-13(17(19)21)12-20-9-5-2-6-10-20/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyGDZGOFAYHDZXOG-CJNGLKHVSA-N
MW306.84 g/mol
LogP3.35
Rot. Bonds3

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

(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565107) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565107
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H23ClN2O/c1-19-16(14-7-3-4-8-15(14)18)11-13(17(19)21)12-20-9-5-2-6-10-20/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16+/m1/s1
InChIKeyGDZGOFAYHDZXOG-CJNGLKHVSA-N
XLogP3.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565107) is (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccccc1Cl.
What is the InChIKey of (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is GDZGOFAYHDZXOG-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-19-16(14-7-3-4-8-15(14)18)11-13(17(19)21)12-20-9-5-2-6-10-20/h3-4,7-8,13,16H,2,5-6,9-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 306.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-chlorophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).