1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C20H28N2O3 — CID 24790770

IUPAC1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-16-20(14-17-6-2-1-3-7-17)10-5-12-22(15-20)19(25)9-13-21-11-4-8-18(21)24/h1-3,6-7,23H,4-5,8-16H2
InChIKeyNQPXCFNMLUMFJK-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.84
Rot. Bonds6

About 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 24790770) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
PubChem CID24790770
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-16-20(14-17-6-2-1-3-7-17)10-5-12-22(15-20)19(25)9-13-21-11-4-8-18(21)24/h1-3,6-7,23H,4-5,8-16H2
InChIKeyNQPXCFNMLUMFJK-UHFFFAOYSA-N
XLogP1.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 24790770) is 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is O=C1CCCN1CCC(=O)N1CCCC(CO)(Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
The InChIKey is NQPXCFNMLUMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-16-20(14-17-6-2-1-3-7-17)10-5-12-22(15-20)19(25)9-13-21-11-4-8-18(21)24/h1-3,6-7,23H,4-5,8-16H2.
What are the key properties of 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?
1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 344.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 24790770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).