1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C11H21NO2 — CID 22556915

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H21NO2/c1-8(2)9(3)11(14)12-6-4-5-10(12)7-13/h8-10,13H,4-7H2,1-3H3
InChIKeyPJCNGMDEMBLCBO-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.26
Rot. Bonds3

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 22556915) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID22556915
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)C(C)C(=O)N1CCCC1CO
InChIInChI=1S/C11H21NO2/c1-8(2)9(3)11(14)12-6-4-5-10(12)7-13/h8-10,13H,4-7H2,1-3H3
InChIKeyPJCNGMDEMBLCBO-UHFFFAOYSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 22556915) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)C(C)C(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is PJCNGMDEMBLCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)9(3)11(14)12-6-4-5-10(12)7-13/h8-10,13H,4-7H2,1-3H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 22556915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).