1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one

C13H25NO2 — CID 58124523

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(13(3,4)5)12(16)14-7-6-10(15)8-14/h9-11,15H,6-8H2,1-5H3
InChIKeyBUESPVHVUGTCEZ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.90
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one (PubChem CID 58124523) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one
PubChem CID58124523
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one
SMILESCC(C)C(C(=O)N1CCC(O)C1)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(13(3,4)5)12(16)14-7-6-10(15)8-14/h9-11,15H,6-8H2,1-5H3
InChIKeyBUESPVHVUGTCEZ-UHFFFAOYSA-N
XLogP1.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-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-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one (CID 58124523) is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one is CC(C)C(C(=O)N1CCC(O)C1)C(C)(C)C.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one?
The InChIKey is BUESPVHVUGTCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11(13(3,4)5)12(16)14-7-6-10(15)8-14/h9-11,15H,6-8H2,1-5H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one?
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one has a molecular weight of 227.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethyl-2-propan-2-ylbutan-1-one is sourced from PubChem (CID 58124523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).