(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C18H26N2O — CID 44565156

IUPAC(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1
InChIInChI=1S/C18H26N2O/c1-14-6-8-15(9-7-14)17-12-16(18(21)19(17)2)13-20-10-4-3-5-11-20/h6-9,16-17H,3-5,10-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyUWQFDJGKAXTYLN-SJORKVTESA-N
MW286.42 g/mol
LogP3.00
Rot. Bonds3

About (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565156) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565156
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1
InChIInChI=1S/C18H26N2O/c1-14-6-8-15(9-7-14)17-12-16(18(21)19(17)2)13-20-10-4-3-5-11-20/h6-9,16-17H,3-5,10-13H2,1-2H3/t16-,17+/m1/s1
InChIKeyUWQFDJGKAXTYLN-SJORKVTESA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565156) is (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is Cc1ccc([C@@H]2C[C@H](CN3CCCCC3)C(=O)N2C)cc1.
What is the InChIKey of (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is UWQFDJGKAXTYLN-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-6-8-15(9-7-14)17-12-16(18(21)19(17)2)13-20-10-4-3-5-11-20/h6-9,16-17H,3-5,10-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.00, 3 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-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).