1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione

C10H17NO3 — CID 103533267

IUPAC1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
SMILESCOC1CCN(C(=O)CCC(C)=O)C1
InChIInChI=1S/C10H17NO3/c1-8(12)3-4-10(13)11-6-5-9(7-11)14-2/h9H,3-7H2,1-2H3
InChIKeyXFKMNPUWLCUZNL-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.60
Rot. Bonds4

About 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione

1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione (PubChem CID 103533267) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
PubChem CID103533267
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
SMILESCOC1CCN(C(=O)CCC(C)=O)C1
InChIInChI=1S/C10H17NO3/c1-8(12)3-4-10(13)11-6-5-9(7-11)14-2/h9H,3-7H2,1-2H3
InChIKeyXFKMNPUWLCUZNL-UHFFFAOYSA-N
XLogP0.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione?
The IUPAC name of 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione (CID 103533267) is 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione?
The canonical SMILES for 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione is COC1CCN(C(=O)CCC(C)=O)C1.
What is the InChIKey of 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione?
The InChIKey is XFKMNPUWLCUZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(12)3-4-10(13)11-6-5-9(7-11)14-2/h9H,3-7H2,1-2H3.
What are the key properties of 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione?
1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione has a molecular weight of 199.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione is sourced from PubChem (CID 103533267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).