2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one

C11H22NO2+ — CID 54308879

IUPAC2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[N+]1(CO)CCCC1
InChIInChI=1S/C11H22NO2/c1-4-10(14)11(2,3)12(9-13)7-5-6-8-12/h13H,4-9H2,1-3H3/q+1
InChIKeyROXCODAOQXJVQC-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.30
Rot. Bonds4

About 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one

2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one (PubChem CID 54308879) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one
PubChem CID54308879
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Name2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[N+]1(CO)CCCC1
InChIInChI=1S/C11H22NO2/c1-4-10(14)11(2,3)12(9-13)7-5-6-8-12/h13H,4-9H2,1-3H3/q+1
InChIKeyROXCODAOQXJVQC-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one?
The IUPAC name of 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one (CID 54308879) is 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one.
What is the SMILES notation for 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one?
The canonical SMILES for 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one is CCC(=O)C(C)(C)[N+]1(CO)CCCC1.
What is the InChIKey of 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one?
The InChIKey is ROXCODAOQXJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO2/c1-4-10(14)11(2,3)12(9-13)7-5-6-8-12/h13H,4-9H2,1-3H3/q+1.
What are the key properties of 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one?
2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one has a molecular weight of 200.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)pyrrolidin-1-ium-1-yl]-2-methylpentan-3-one is sourced from PubChem (CID 54308879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).