4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one

C13H23NO3 — CID 21331358

IUPAC4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(O)C2CCCCO2)CC1=O
InChIInChI=1S/C13H23NO3/c1-9(2)14-8-10(7-12(14)15)13(16)11-5-3-4-6-17-11/h9-11,13,16H,3-8H2,1-2H3
InChIKeyLZKWRWCUNGCSGE-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds3

About 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one

4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 21331358) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID21331358
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(O)C2CCCCO2)CC1=O
InChIInChI=1S/C13H23NO3/c1-9(2)14-8-10(7-12(14)15)13(16)11-5-3-4-6-17-11/h9-11,13,16H,3-8H2,1-2H3
InChIKeyLZKWRWCUNGCSGE-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one (CID 21331358) is 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(C(O)C2CCCCO2)CC1=O.
What is the InChIKey of 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is LZKWRWCUNGCSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)14-8-10(7-12(14)15)13(16)11-5-3-4-6-17-11/h9-11,13,16H,3-8H2,1-2H3.
What are the key properties of 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one?
4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 241.33 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(oxan-2-yl)methyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 21331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).