1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C13H25NO2 — CID 90136827

IUPAC1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCOCC1CC(C)N(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-9(2)11(4)13(15)14-7-12(8-16-5)6-10(14)3/h9-12H,6-8H2,1-5H3
InChIKeyANGPNLZHXRGPMC-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.16
Rot. Bonds4

About 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 90136827) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID90136827
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCOCC1CC(C)N(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-9(2)11(4)13(15)14-7-12(8-16-5)6-10(14)3/h9-12H,6-8H2,1-5H3
InChIKeyANGPNLZHXRGPMC-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 90136827) is 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one is COCC1CC(C)N(C(=O)C(C)C(C)C)C1.
What is the InChIKey of 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is ANGPNLZHXRGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11(4)13(15)14-7-12(8-16-5)6-10(14)3/h9-12H,6-8H2,1-5H3.
What are the key properties of 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 90136827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).