1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one

C12H20N2O — CID 116559700

IUPAC1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCN1C1CCNCC1
InChIInChI=1S/C12H20N2O/c1-2-12(15)11-4-3-9-14(11)10-5-7-13-8-6-10/h2,10-11,13H,1,3-9H2
InChIKeyMBZVWZYUEYSDCC-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.96
Rot. Bonds3

About 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one

1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one (PubChem CID 116559700) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one
PubChem CID116559700
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCCN1C1CCNCC1
InChIInChI=1S/C12H20N2O/c1-2-12(15)11-4-3-9-14(11)10-5-7-13-8-6-10/h2,10-11,13H,1,3-9H2
InChIKeyMBZVWZYUEYSDCC-UHFFFAOYSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperidin-4-ylpiperidine-2-carboxylic acid
CID 21098979
(2S)-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 93446902
N-methoxy-N-methyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 61254068
2-[(1-piperidin-4-ylpyrrolidine-2-carbonyl)amino]acetic acid
CID 61158377
N-carbamoyl-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 79195257
4-methyl-1-(1-piperidin-4-ylpyrrolidin-2-yl)pent-4-en-1-one
CID 114477895
N-(3-ethenoxypropyl)-1-piperidin-4-ylpyrrolidine-2-carboxamide
CID 61274075
(1-methylpiperidin-4-yl) 1-piperidin-4-ylpyrrolidine-2-carboxylate
CID 61285740
3-methyl-1-(1-piperidin-4-ylpyrrolidin-2-yl)butan-1-one
CID 116559668
[(3S)-3-hydroxypiperidin-1-yl]-(1-piperidin-4-ylpyrrolidin-2-yl)methanone
CID 107222957
(4,4-dimethylpiperidin-1-yl)-(1-piperidin-4-ylpyrrolidin-2-yl)methanone
CID 62931613
cyclopropylmethyl 1-piperidin-4-ylpyrrolidine-2-carboxylate
CID 61150843

Frequently Asked Questions

What is the IUPAC name of 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one (CID 116559700) is 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one is C=CC(=O)C1CCCN1C1CCNCC1.
What is the InChIKey of 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one?
The InChIKey is MBZVWZYUEYSDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-2-12(15)11-4-3-9-14(11)10-5-7-13-8-6-10/h2,10-11,13H,1,3-9H2.
What are the key properties of 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one?
1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-piperidin-4-ylpyrrolidin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 116559700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).