1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one

C13H22N2O — CID 76991018

IUPAC1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCCC1C1CCCN1
InChIInChI=1S/C13H22N2O/c1-2-6-13(16)15-10-4-3-8-12(15)11-7-5-9-14-11/h2,6,11-12,14H,3-5,7-10H2,1H3
InChIKeyQIEBQLMTRKSCNK-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.70
Rot. Bonds2

About 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one

1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one (PubChem CID 76991018) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
PubChem CID76991018
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCCCC1C1CCCN1
InChIInChI=1S/C13H22N2O/c1-2-6-13(16)15-10-4-3-8-12(15)11-7-5-9-14-11/h2,6,11-12,14H,3-5,7-10H2,1H3
InChIKeyQIEBQLMTRKSCNK-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256843
bis(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)methanone
CID 175339553
1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256717
2-methyl-1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 63256243
2,2-dimethyl-1-(2-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one
CID 55168953
N,N-dimethyl-2-pyrrolidin-2-ylpyrrolidine-1-carboxamide
CID 79154748
(E)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one
CID 63259333
1-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 78907190
2-propan-2-yloxy-1-(2-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 112603375
1-(2-pyrrolidin-2-ylpiperidin-1-yl)nonan-1-one
CID 65428876
ethyl 2-pyrrolidin-2-ylpyrrolidine-1-carboxylate
CID 62273377
2-propoxy-1-(2-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 114018492

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one (CID 76991018) is 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one is CC=CC(=O)N1CCCCC1C1CCCN1.
What is the InChIKey of 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is QIEBQLMTRKSCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-6-13(16)15-10-4-3-8-12(15)11-7-5-9-14-11/h2,6,11-12,14H,3-5,7-10H2,1H3.
What are the key properties of 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one?
1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-2-ylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 76991018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).