1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

C13H22N2O — CID 60949239

IUPAC1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C13H22N2O/c1-2-13(16)15-9-5-12(6-10-15)11-14-7-3-4-8-14/h2,12H,1,3-11H2
InChIKeyGRTRLDMTFRQSDK-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.51
Rot. Bonds3

About 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 60949239) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID60949239
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C13H22N2O/c1-2-13(16)15-9-5-12(6-10-15)11-14-7-3-4-8-14/h2,12H,1,3-11H2
InChIKeyGRTRLDMTFRQSDK-UHFFFAOYSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (CID 60949239) is 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GRTRLDMTFRQSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-13(16)15-9-5-12(6-10-15)11-14-7-3-4-8-14/h2,12H,1,3-11H2.
What are the key properties of 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?
1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60949239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).