4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one

C9H17NO3 — CID 102568032

IUPAC4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one
SMILESCOC(CCO)C(=O)N1CCCC1
InChIInChI=1S/C9H17NO3/c1-13-8(4-7-11)9(12)10-5-2-3-6-10/h8,11H,2-7H2,1H3
InChIKeyXAGRWLKAFPFQJU-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.01
Rot. Bonds4

About 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one

4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 102568032) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one
PubChem CID102568032
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one
SMILESCOC(CCO)C(=O)N1CCCC1
InChIInChI=1S/C9H17NO3/c1-13-8(4-7-11)9(12)10-5-2-3-6-10/h8,11H,2-7H2,1H3
InChIKeyXAGRWLKAFPFQJU-UHFFFAOYSA-N
XLogP0.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one (CID 102568032) is 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one is COC(CCO)C(=O)N1CCCC1.
What is the InChIKey of 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is XAGRWLKAFPFQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-13-8(4-7-11)9(12)10-5-2-3-6-10/h8,11H,2-7H2,1H3.
What are the key properties of 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one?
4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 187.24 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 102568032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).