[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate

C16H18INO3 — CID 99800520

IUPAC[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H18INO3/c17-13-3-1-11(2-4-13)8-16(20)21-10-12-7-15(19)18(9-12)14-5-6-14/h1-4,12,14H,5-10H2/t12-/m1/s1
InChIKeyJQZIFXXZBHVBEQ-GFCCVEGCSA-N
MW399.23 g/mol
LogP2.39
Rot. Bonds5

About [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate

[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate (PubChem CID 99800520) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate.

Molecular Properties

Compound Name[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate
PubChem CID99800520
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate
SMILESO=C(Cc1ccc(I)cc1)OC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C16H18INO3/c17-13-3-1-11(2-4-13)8-16(20)21-10-12-7-15(19)18(9-12)14-5-6-14/h1-4,12,14H,5-10H2/t12-/m1/s1
InChIKeyJQZIFXXZBHVBEQ-GFCCVEGCSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 2-(1-benzothiophen-2-yl)acetate
CID 126834061
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 4-(diethylaminomethyl)benzoate
CID 119038618
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 3,5-dimethylbenzoate
CID 97047531
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-methylthiophene-2-carboxylate
CID 71857487
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate
CID 97047499
N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 110719865
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate
CID 99607288
cyclohexylmethyl 2-(4-aminophenyl)acetate
CID 61321508
(4S)-1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259346
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-fluoro-4-pyrrolidin-1-ylbenzoate
CID 75397933
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 97047508
6-[2-(4-iodophenyl)acetyl]oxyhexyl 2-(4-iodophenyl)acetate
CID 132581734

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate?
The IUPAC name of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate (CID 99800520) is [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate.
What is the SMILES notation for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate?
The canonical SMILES for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate is O=C(Cc1ccc(I)cc1)OC[C@@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate?
The InChIKey is JQZIFXXZBHVBEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18INO3/c17-13-3-1-11(2-4-13)8-16(20)21-10-12-7-15(19)18(9-12)14-5-6-14/h1-4,12,14H,5-10H2/t12-/m1/s1.
What are the key properties of [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate?
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate has a molecular weight of 399.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate is sourced from PubChem (CID 99800520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).