1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one

C15H22N2O2 — CID 115275087

IUPAC1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one
SMILESCC1(C)C(O)CCN1C(=O)CCCc1ccncc1
InChIInChI=1S/C15H22N2O2/c1-15(2)13(18)8-11-17(15)14(19)5-3-4-12-6-9-16-10-7-12/h6-7,9-10,13,18H,3-5,8,11H2,1-2H3
InChIKeyVVXVKMDNRFWSRT-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.78
Rot. Bonds4

About 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one

1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one (PubChem CID 115275087) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one
PubChem CID115275087
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one
SMILESCC1(C)C(O)CCN1C(=O)CCCc1ccncc1
InChIInChI=1S/C15H22N2O2/c1-15(2)13(18)8-11-17(15)14(19)5-3-4-12-6-9-16-10-7-12/h6-7,9-10,13,18H,3-5,8,11H2,1-2H3
InChIKeyVVXVKMDNRFWSRT-UHFFFAOYSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethylpiperazin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115273253
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 115275046
1-(3-hydroxy-2,2-dimethylpiperidin-1-yl)-3-(1H-pyrrol-3-yl)propan-1-one
CID 115275807
2-cyclopentyl-1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 115275051
1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
CID 115275743
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-pyridin-4-ylpropan-1-one
CID 78995399
1-[2-methyl-2-(methylaminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 115270676
1-(3-hydroxy-2,2-dimethylpiperidin-1-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 115275806
4,4-dimethyl-1-(3-pyridin-4-ylpropanoyl)piperidin-3-one
CID 115276831
4-pyridin-4-ylbutanethioic S-acid
CID 87873315
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
(3R,4S)-3-benzyl-4-hydroxy-1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 164688644

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one?
The IUPAC name of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one (CID 115275087) is 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one.
What is the SMILES notation for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one?
The canonical SMILES for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one is CC1(C)C(O)CCN1C(=O)CCCc1ccncc1.
What is the InChIKey of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one?
The InChIKey is VVXVKMDNRFWSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)13(18)8-11-17(15)14(19)5-3-4-12-6-9-16-10-7-12/h6-7,9-10,13,18H,3-5,8,11H2,1-2H3.
What are the key properties of 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one?
1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)-4-pyridin-4-ylbutan-1-one is sourced from PubChem (CID 115275087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).