1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one

C11H21NO2 — CID 130871006

IUPAC1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(O)C(C)(C)C1
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(14)12-6-9(13)11(3,4)7-12/h8-9,13H,5-7H2,1-4H3
InChIKeyIIHSMXRAKPHBKC-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.26
Rot. Bonds2

About 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one

1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 130871006) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID130871006
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(O)C(C)(C)C1
InChIInChI=1S/C11H21NO2/c1-8(2)5-10(14)12-6-9(13)11(3,4)7-12/h8-9,13H,5-7H2,1-4H3
InChIKeyIIHSMXRAKPHBKC-UHFFFAOYSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one (CID 130871006) is 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)N1CC(O)C(C)(C)C1.
What is the InChIKey of 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is IIHSMXRAKPHBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(2)5-10(14)12-6-9(13)11(3,4)7-12/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one?
1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,3-dimethylpyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 130871006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).