1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one

C19H37N3O2 — CID 95332902

IUPAC1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)CCCCN2CCCC2)CC1
InChIInChI=1S/C19H37N3O2/c1-19(2,3)17(23)16-21-12-14-22(15-13-21)18(24)8-4-5-9-20-10-6-7-11-20/h17,23H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyQNAZBEDFEPKPJI-QGZVFWFLSA-N
MW339.52 g/mol
LogP1.80
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one

1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one (PubChem CID 95332902) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
PubChem CID95332902
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Name1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)(C)[C@H](O)CN1CCN(C(=O)CCCCN2CCCC2)CC1
InChIInChI=1S/C19H37N3O2/c1-19(2,3)17(23)16-21-12-14-22(15-13-21)18(24)8-4-5-9-20-10-6-7-11-20/h17,23H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyQNAZBEDFEPKPJI-QGZVFWFLSA-N
XLogP1.80
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 97311891
1-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 3066008
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
CID 95309198
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 95343365
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
CID 46994863
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
1-piperazin-1-yl-4-piperidin-1-ylbutan-1-one
CID 39255742
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]ethanone
CID 95325711
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602201

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one (CID 95332902) is 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one is CC(C)(C)[C@H](O)CN1CCN(C(=O)CCCCN2CCCC2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one?
The InChIKey is QNAZBEDFEPKPJI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-19(2,3)17(23)16-21-12-14-22(15-13-21)18(24)8-4-5-9-20-10-6-7-11-20/h17,23H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one?
1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one has a molecular weight of 339.52 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-5-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 95332902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).