1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one

C18H25NO4 — CID 22008801

IUPAC1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CCC2CC(CO)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3
InChIKeyPAHRSTZZOFJJGY-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.94
Rot. Bonds6

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

1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 22008801) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID22008801
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CCC2CC(CO)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3
InChIKeyPAHRSTZZOFJJGY-UHFFFAOYSA-N
XLogP1.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910
(4R)-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118423801
(5R)-1-benzyl-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 10884298
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione
CID 11143282
(5S)-1-benzyl-5-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 53494485
(3aS,6R,6aS)-6-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 71524527
(5R)-1-benzyl-5-[(2S,4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013429
(5S)-1-benzyl-5-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]pyrrolidin-2-one
CID 135013513
1-[1-(3-Fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 20674648
[2-(2,5-Difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 109938277
(2R,5S)-5-[2-(3-fluorophenyl)-3-methylpyrrolidine-1-carbonyl]oxolane-2-carboxylic acid
CID 121777581

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (CID 22008801) is 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is CC1(CCC2CC(CO)N(Cc3ccccc3)C2=O)OCCO1.
What is the InChIKey of 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is PAHRSTZZOFJJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(22-9-10-23-18)8-7-15-11-16(13-20)19(17(15)21)12-14-5-3-2-4-6-14/h2-6,15-16,20H,7-13H2,1H3.
What are the key properties of 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 319.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(hydroxymethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 22008801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).