1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one

C10H18N2O — CID 21029899

IUPAC1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one
SMILES[CH2-][NH+]1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C10H18N2O/c1-11-7-4-9(5-8-11)12-6-2-3-10(12)13/h9,11H,1-8H2
InChIKeyBAHUINFPOKOJSO-UHFFFAOYSA-N
MW182.27 g/mol
LogP-0.55
Rot. Bonds1

About 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one

1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one (PubChem CID 21029899) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one
PubChem CID21029899
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one
SMILES[CH2-][NH+]1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C10H18N2O/c1-11-7-4-9(5-8-11)12-6-2-3-10(12)13/h9,11H,1-8H2
InChIKeyBAHUINFPOKOJSO-UHFFFAOYSA-N
XLogP-0.55
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one (CID 21029899) is 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one is [CH2-][NH+]1CCC(N2CCCC2=O)CC1.
What is the InChIKey of 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
The InChIKey is BAHUINFPOKOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-11-7-4-9(5-8-11)12-6-2-3-10(12)13/h9,11H,1-8H2.
What are the key properties of 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one?
1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one has a molecular weight of 182.27 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methanidylpiperidin-1-ium-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 21029899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).