3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione

C12H22N2O3 — CID 143418597

IUPAC3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
SMILESCCCC(N)C(=O)C(=O)N1CCCC1COC
InChIInChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3
InChIKeyLJDOPTJFOQMJEF-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.32
Rot. Bonds6

About 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione

3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione (PubChem CID 143418597) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione.

Molecular Properties

Compound Name3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
PubChem CID143418597
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
SMILESCCCC(N)C(=O)C(=O)N1CCCC1COC
InChIInChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3
InChIKeyLJDOPTJFOQMJEF-UHFFFAOYSA-N
XLogP0.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The IUPAC name of 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione (CID 143418597) is 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione.
What is the SMILES notation for 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The canonical SMILES for 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione is CCCC(N)C(=O)C(=O)N1CCCC1COC.
What is the InChIKey of 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The InChIKey is LJDOPTJFOQMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3.
What are the key properties of 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione has a molecular weight of 242.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione is sourced from PubChem (CID 143418597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).