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

C18H24INO3 — CID 22008781

IUPAC1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CCC2CC(CI)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H24INO3/c1-18(22-9-10-23-18)8-7-15-11-16(12-19)20(17(15)21)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
InChIKeyXTZQFMJCVATGPO-UHFFFAOYSA-N
MW429.30 g/mol
LogP3.38
Rot. Bonds6

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

1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 22008781) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID22008781
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Name1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CCC2CC(CI)N(Cc3ccccc3)C2=O)OCCO1
InChIInChI=1S/C18H24INO3/c1-18(22-9-10-23-18)8-7-15-11-16(12-19)20(17(15)21)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3
InChIKeyXTZQFMJCVATGPO-UHFFFAOYSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3(S)-(3-Fluorophenyl)-3-(3-[3-(2-methyl-[1,3]dioxolan-2-yl)-propyl]-2-oxo-pyrrolidin-1-yl)-propionic acid ethyl ester
CID 15453760
1-[(1S)-1-(3-fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 59963910
Ethyl 3-(3-fluorophenyl)-3-[3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]-2-oxopyrrolidin-1-yl]propanoate
CID 70232712
N-benzyl-3-(1,4-dioxaspiro[4.4]non-6-yl)propionamide
CID 11369751
(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
1-[1-(3-Fluorophenyl)propyl]-3-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]pyrrolidin-2-one
CID 20674648
alpha-Pyrrolidone, N-benzyl-5-[5,5-dimethoxy-1-hexyl]-
CID 563060
1-benzyl-5(R)-methyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394777
1-benzyl-5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394779
1-benzyl-5(S)-hydroxymethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)ethyl]-pyrrolidin-2-one
CID 18394780
1-benzyl-5(S)-iodomethyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394781
5(S)-benzyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-pyrrolidin-2-one
CID 18394801

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (CID 22008781) is 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is CC1(CCC2CC(CI)N(Cc3ccccc3)C2=O)OCCO1.
What is the InChIKey of 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is XTZQFMJCVATGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INO3/c1-18(22-9-10-23-18)8-7-15-11-16(12-19)20(17(15)21)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3.
What are the key properties of 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one has a molecular weight of 429.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 22008781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).