3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one

C9H17NO2 — CID 54104902

IUPAC3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,7-11)8(12)10-5-3-4-6-10/h11H,3-7H2,1-2H3
InChIKeyGKWQBJZVSQDWOZ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.63
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one

3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 54104902) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID54104902
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)(CO)C(=O)N1CCCC1
InChIInChI=1S/C9H17NO2/c1-9(2,7-11)8(12)10-5-3-4-6-10/h11H,3-7H2,1-2H3
InChIKeyGKWQBJZVSQDWOZ-UHFFFAOYSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one (CID 54104902) is 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one is CC(C)(CO)C(=O)N1CCCC1.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is GKWQBJZVSQDWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,7-11)8(12)10-5-3-4-6-10/h11H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one?
3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 171.24 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 54104902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).