1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one

C10H19NO3 — CID 136518873

IUPAC1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC(O)CC1CO
InChIInChI=1S/C10H19NO3/c1-3-7(2)10(14)11-5-9(13)4-8(11)6-12/h7-9,12-13H,3-6H2,1-2H3
InChIKeyKBJNOQWTYHVGNS-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.01
Rot. Bonds3

About 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one

1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 136518873) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID136518873
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CC(O)CC1CO
InChIInChI=1S/C10H19NO3/c1-3-7(2)10(14)11-5-9(13)4-8(11)6-12/h7-9,12-13H,3-6H2,1-2H3
InChIKeyKBJNOQWTYHVGNS-UHFFFAOYSA-N
XLogP-0.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one (CID 136518873) is 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CC(O)CC1CO.
What is the InChIKey of 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is KBJNOQWTYHVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-7(2)10(14)11-5-9(13)4-8(11)6-12/h7-9,12-13H,3-6H2,1-2H3.
What are the key properties of 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one?
1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 201.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 136518873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).