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

C9H17NO3 — CID 103358741

IUPAC4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCO)C1
InChIInChI=1S/C9H17NO3/c1-9(13)4-5-10(7-9)8(12)3-2-6-11/h11,13H,2-7H2,1H3
InChIKeyZBXVYLDZFOMCCL-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.26
Rot. Bonds3

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

4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 103358741) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
PubChem CID103358741
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCO)C1
InChIInChI=1S/C9H17NO3/c1-9(13)4-5-10(7-9)8(12)3-2-6-11/h11,13H,2-7H2,1H3
InChIKeyZBXVYLDZFOMCCL-UHFFFAOYSA-N
XLogP-0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (CID 103358741) is 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is CC1(O)CCN(C(=O)CCCO)C1.
What is the InChIKey of 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is ZBXVYLDZFOMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(13)4-5-10(7-9)8(12)3-2-6-11/h11,13H,2-7H2,1H3.
What are the key properties of 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 187.24 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 103358741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).