1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one

C12H21NO3 — CID 59055685

IUPAC1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CC(O)CC1C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(14)13-7-9(15)5-10(13)11(16)6-12(2,3)4/h9-10,15H,5-7H2,1-4H3
InChIKeyJPGLLEIBBWUWFC-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.97
Rot. Bonds2

About 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one

1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one (PubChem CID 59055685) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one
PubChem CID59055685
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one
SMILESCC(=O)N1CC(O)CC1C(=O)CC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(14)13-7-9(15)5-10(13)11(16)6-12(2,3)4/h9-10,15H,5-7H2,1-4H3
InChIKeyJPGLLEIBBWUWFC-UHFFFAOYSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one (CID 59055685) is 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one is CC(=O)N1CC(O)CC1C(=O)CC(C)(C)C.
What is the InChIKey of 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one?
The InChIKey is JPGLLEIBBWUWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(14)13-7-9(15)5-10(13)11(16)6-12(2,3)4/h9-10,15H,5-7H2,1-4H3.
What are the key properties of 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one?
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one has a molecular weight of 227.30 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4-hydroxypyrrolidin-2-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 59055685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).