1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione

C20H37NO3 — CID 149098219

IUPAC1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione
SMILESCOC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCCCC(C)=O
InChIInChI=1S/C20H37NO3/c1-17-14-19(16-24-3)21(15-17)20(23)13-11-9-7-5-4-6-8-10-12-18(2)22/h17,19H,4-16H2,1-3H3/t17-,19+/m1/s1
InChIKeyQUAGXOSFPGZRGV-MJGOQNOKSA-N
MW339.52 g/mol
LogP4.36
Rot. Bonds13

About 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione

1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione (PubChem CID 149098219) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione.

Molecular Properties

Compound Name1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione
PubChem CID149098219
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione
SMILESCOC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCCCC(C)=O
InChIInChI=1S/C20H37NO3/c1-17-14-19(16-24-3)21(15-17)20(23)13-11-9-7-5-4-6-8-10-12-18(2)22/h17,19H,4-16H2,1-3H3/t17-,19+/m1/s1
InChIKeyQUAGXOSFPGZRGV-MJGOQNOKSA-N
XLogP4.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
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 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione?
The IUPAC name of 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione (CID 149098219) is 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione.
What is the SMILES notation for 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione?
The canonical SMILES for 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione is COC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCCCCCC(C)=O.
What is the InChIKey of 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione?
The InChIKey is QUAGXOSFPGZRGV-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H37NO3/c1-17-14-19(16-24-3)21(15-17)20(23)13-11-9-7-5-4-6-8-10-12-18(2)22/h17,19H,4-16H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione?
1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione has a molecular weight of 339.52 g/mol, XLogP of 4.36, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-(methoxymethyl)-4-methylpyrrolidin-1-yl]tridecane-1,12-dione is sourced from PubChem (CID 149098219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).