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

C13H25NO2 — CID 62467236

IUPAC6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCCC1CCCO
InChIInChI=1S/C13H25NO2/c1-12(16)6-2-3-9-14-10-4-7-13(14)8-5-11-15/h13,15H,2-11H2,1H3
InChIKeyDTCKUIDQOYEJDH-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.98
Rot. Bonds8

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

6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one (PubChem CID 62467236) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one.

Molecular Properties

Compound Name6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one
PubChem CID62467236
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one
SMILESCC(=O)CCCCN1CCCC1CCCO
InChIInChI=1S/C13H25NO2/c1-12(16)6-2-3-9-14-10-4-7-13(14)8-5-11-15/h13,15H,2-11H2,1H3
InChIKeyDTCKUIDQOYEJDH-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.98
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-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one?
The IUPAC name of 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one (CID 62467236) is 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one.
What is the SMILES notation for 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one?
The canonical SMILES for 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one is CC(=O)CCCCN1CCCC1CCCO.
What is the InChIKey of 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one?
The InChIKey is DTCKUIDQOYEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(16)6-2-3-9-14-10-4-7-13(14)8-5-11-15/h13,15H,2-11H2,1H3.
What are the key properties of 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one?
6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one has a molecular weight of 227.35 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-hydroxypropyl)pyrrolidin-1-yl]hexan-2-one is sourced from PubChem (CID 62467236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).