4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one

C9H17NO2 — CID 130978450

IUPAC4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CC(C)C(O)C1
InChIInChI=1S/C9H17NO2/c1-7-5-10(6-9(7)12)4-3-8(2)11/h7,9,12H,3-6H2,1-2H3
InChIKeyQXMZZKWKZGRKHC-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.28
Rot. Bonds3

About 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one

4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one (PubChem CID 130978450) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one
PubChem CID130978450
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one
SMILESCC(=O)CCN1CC(C)C(O)C1
InChIInChI=1S/C9H17NO2/c1-7-5-10(6-9(7)12)4-3-8(2)11/h7,9,12H,3-6H2,1-2H3
InChIKeyQXMZZKWKZGRKHC-UHFFFAOYSA-N
XLogP0.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one?
The IUPAC name of 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one (CID 130978450) is 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one?
The canonical SMILES for 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one is CC(=O)CCN1CC(C)C(O)C1.
What is the InChIKey of 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one?
The InChIKey is QXMZZKWKZGRKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-5-10(6-9(7)12)4-3-8(2)11/h7,9,12H,3-6H2,1-2H3.
What are the key properties of 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one?
4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylpyrrolidin-1-yl)butan-2-one is sourced from PubChem (CID 130978450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).