1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one

C17H23NO3 — CID 14762611

IUPAC1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC2OCCCO2)N1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16-9-7-15(8-10-17-20-11-4-12-21-17)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2
InChIKeyQHRKUEANNTWXDL-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.72
Rot. Bonds5

About 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one

1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 14762611) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID14762611
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one
SMILESO=C1CCC(CCC2OCCCO2)N1Cc1ccccc1
InChIInChI=1S/C17H23NO3/c19-16-9-7-15(8-10-17-20-11-4-12-21-17)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2
InChIKeyQHRKUEANNTWXDL-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
CID 102568331
(5S)-1-benzyl-5-[(2R)-oxiran-2-yl]pyrrolidin-2-one
CID 18641408
1-benzyl-5-(3-trimethylsilylprop-2-ynyl)pyrrolidin-2-one
CID 15486534
(5S)-1-benzyl-5-(1,1-dihydroxyethyl)pyrrolidin-2-one
CID 22845684
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one (CID 14762611) is 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one is O=C1CCC(CCC2OCCCO2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is QHRKUEANNTWXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-16-9-7-15(8-10-17-20-11-4-12-21-17)18(16)13-14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2.
What are the key properties of 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one?
1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 289.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[2-(1,3-dioxan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 14762611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).