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

C18H24INO3 — CID 18394781

IUPAC(3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](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/t15-,16-/m0/s1
InChIKeyXTZQFMJCVATGPO-HOTGVXAUSA-N
MW429.30 g/mol
LogP3.38
Rot. Bonds6

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

(3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (PubChem CID 18394781) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
PubChem CID18394781
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Name(3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
SMILESCC1(CC[C@H]2C[C@@H](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/t15-,16-/m0/s1
InChIKeyXTZQFMJCVATGPO-HOTGVXAUSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one (CID 18394781) is (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is CC1(CC[C@H]2C[C@@H](CI)N(Cc3ccccc3)C2=O)OCCO1.
What is the InChIKey of (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
The InChIKey is XTZQFMJCVATGPO-HOTGVXAUSA-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/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one?
(3S,5S)-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 (3S,5S)-1-benzyl-5-(iodomethyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 18394781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).