4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one

C11H21NO4 — CID 20698781

IUPAC4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one
SMILESCOCCOC1CCCN1C(CO)C(C)=O
InChIInChI=1S/C11H21NO4/c1-9(14)10(8-13)12-5-3-4-11(12)16-7-6-15-2/h10-11,13H,3-8H2,1-2H3
InChIKeyBABFSQGDFCFFLK-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.02
Rot. Bonds7

About 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one

4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one (PubChem CID 20698781) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one
PubChem CID20698781
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one
SMILESCOCCOC1CCCN1C(CO)C(C)=O
InChIInChI=1S/C11H21NO4/c1-9(14)10(8-13)12-5-3-4-11(12)16-7-6-15-2/h10-11,13H,3-8H2,1-2H3
InChIKeyBABFSQGDFCFFLK-UHFFFAOYSA-N
XLogP0.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one?
The IUPAC name of 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one (CID 20698781) is 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one?
The canonical SMILES for 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one is COCCOC1CCCN1C(CO)C(C)=O.
What is the InChIKey of 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one?
The InChIKey is BABFSQGDFCFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-9(14)10(8-13)12-5-3-4-11(12)16-7-6-15-2/h10-11,13H,3-8H2,1-2H3.
What are the key properties of 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one?
4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one has a molecular weight of 231.29 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 20698781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).