1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone

C12H18N2O2 — CID 115275046

IUPAC1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
SMILESCC1(C)C(O)CCN1C(=O)Cc1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-12(2)10(15)4-6-14(12)11(16)7-9-3-5-13-8-9/h3,5,8,10,13,15H,4,6-7H2,1-2H3
InChIKeyNJBQMLYQANIMHK-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.93
Rot. Bonds2

About 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone

1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 115275046) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
PubChem CID115275046
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
SMILESCC1(C)C(O)CCN1C(=O)Cc1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-12(2)10(15)4-6-14(12)11(16)7-9-3-5-13-8-9/h3,5,8,10,13,15H,4,6-7H2,1-2H3
InChIKeyNJBQMLYQANIMHK-UHFFFAOYSA-N
XLogP0.93
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone (CID 115275046) is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone is CC1(C)C(O)CCN1C(=O)Cc1cc[nH]c1.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is NJBQMLYQANIMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)10(15)4-6-14(12)11(16)7-9-3-5-13-8-9/h3,5,8,10,13,15H,4,6-7H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone?
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 222.29 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 115275046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).