4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one

C15H27NO3 — CID 102789412

IUPAC4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1CCN(CC2C(=O)C(C)(C)OC2(C)C)C1CO
InChIInChI=1S/C15H27NO3/c1-10-6-7-16(12(10)9-17)8-11-13(18)15(4,5)19-14(11,2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyMZGXUPAOTXBLRW-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.46
Rot. Bonds3

About 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one

4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 102789412) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one
PubChem CID102789412
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one
SMILESCC1CCN(CC2C(=O)C(C)(C)OC2(C)C)C1CO
InChIInChI=1S/C15H27NO3/c1-10-6-7-16(12(10)9-17)8-11-13(18)15(4,5)19-14(11,2)3/h10-12,17H,6-9H2,1-5H3
InChIKeyMZGXUPAOTXBLRW-UHFFFAOYSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one (CID 102789412) is 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one is CC1CCN(CC2C(=O)C(C)(C)OC2(C)C)C1CO.
What is the InChIKey of 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is MZGXUPAOTXBLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-10-6-7-16(12(10)9-17)8-11-13(18)15(4,5)19-14(11,2)3/h10-12,17H,6-9H2,1-5H3.
What are the key properties of 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one?
4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 269.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 102789412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).