2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

C14H18INO2 — CID 112626508

IUPAC2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C14H18INO2/c1-10(17)12-6-7-16(8-12)9-14(18)11-2-4-13(15)5-3-11/h2-5,10,12,17H,6-9H2,1H3
InChIKeyYKHJDKLVOORHJR-UHFFFAOYSA-N
MW359.21 g/mol
LogP2.18
Rot. Bonds4

About 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (PubChem CID 112626508) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
PubChem CID112626508
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
SMILESCC(O)C1CCN(CC(=O)c2ccc(I)cc2)C1
InChIInChI=1S/C14H18INO2/c1-10(17)12-6-7-16(8-12)9-14(18)11-2-4-13(15)5-3-11/h2-5,10,12,17H,6-9H2,1H3
InChIKeyYKHJDKLVOORHJR-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 112626490
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
2-(3-hydroxypyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 62941898
2-(4-ethylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 61421640
1-(4-ethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836545
2-(3-hydroxy-4-methylpiperidin-1-yl)-1-(4-iodophenyl)ethanone
CID 102960303
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone
CID 62063801
2-(3,4-dimethylpyrrolidin-1-yl)-1-(4-iodophenyl)ethanone
CID 79188459
2-(4-butan-2-ylpiperazin-1-yl)-1-(4-iodophenyl)ethanone
CID 62774040
1-(4-propan-2-ylphenyl)-2-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103499002
(4-ethoxyphenyl) 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetate
CID 115966761
2-(4-ethylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 63567700

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone (CID 112626508) is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is CC(O)C1CCN(CC(=O)c2ccc(I)cc2)C1.
What is the InChIKey of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
The InChIKey is YKHJDKLVOORHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-10(17)12-6-7-16(8-12)9-14(18)11-2-4-13(15)5-3-11/h2-5,10,12,17H,6-9H2,1H3.
What are the key properties of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone?
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone has a molecular weight of 359.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 112626508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).