1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione

C13H22N2O2 — CID 54876488

IUPAC1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H22N2O2/c1-11(16)9-13(17)15-8-4-5-12(10-15)14-6-2-3-7-14/h12H,2-10H2,1H3
InChIKeyHRRVJIVDMKSMEA-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.05
Rot. Bonds3

About 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione

1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione (PubChem CID 54876488) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
PubChem CID54876488
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H22N2O2/c1-11(16)9-13(17)15-8-4-5-12(10-15)14-6-2-3-7-14/h12H,2-10H2,1H3
InChIKeyHRRVJIVDMKSMEA-UHFFFAOYSA-N
XLogP1.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-(methylamino)butan-1-one
CID 63151718
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
3-oxo-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 63175257
3-(ethylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 62837626
2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119877838
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
CID 63151719
2-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]acetic acid
CID 61327314
1-[3-(azepan-1-yl)piperidin-1-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 111538197
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
3-(aminomethyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 81087100

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione?
The IUPAC name of 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione (CID 54876488) is 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione?
The InChIKey is HRRVJIVDMKSMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-11(16)9-13(17)15-8-4-5-12(10-15)14-6-2-3-7-14/h12H,2-10H2,1H3.
What are the key properties of 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione?
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione has a molecular weight of 238.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione is sourced from PubChem (CID 54876488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).