6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one

C11H21NO2 — CID 112626452

IUPAC6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-10(14)4-2-3-6-12-7-5-11(8-12)9-13/h11,13H,2-9H2,1H3
InChIKeyKNKJNQSLNBQQJP-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.06
Rot. Bonds6

About 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one

6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one (PubChem CID 112626452) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one
PubChem CID112626452
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCC(CO)C1
InChIInChI=1S/C11H21NO2/c1-10(14)4-2-3-6-12-7-5-11(8-12)9-13/h11,13H,2-9H2,1H3
InChIKeyKNKJNQSLNBQQJP-UHFFFAOYSA-N
XLogP1.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one?
The IUPAC name of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one (CID 112626452) is 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one.
What is the SMILES notation for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one?
The canonical SMILES for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one is CC(=O)CCCCN1CCC(CO)C1.
What is the InChIKey of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one?
The InChIKey is KNKJNQSLNBQQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-10(14)4-2-3-6-12-7-5-11(8-12)9-13/h11,13H,2-9H2,1H3.
What are the key properties of 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one?
6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one has a molecular weight of 199.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-2-one is sourced from PubChem (CID 112626452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).