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

C10H19NO3 — CID 103726993

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C10H19NO3/c1-10(13)5-6-11(8-10)9(12)4-3-7-14-2/h13H,3-8H2,1-2H3
InChIKeyJLKIJVHKXSKDGG-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.40
Rot. Bonds4

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

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one (PubChem CID 103726993) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
PubChem CID103726993
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C10H19NO3/c1-10(13)5-6-11(8-10)9(12)4-3-7-14-2/h13H,3-8H2,1-2H3
InChIKeyJLKIJVHKXSKDGG-UHFFFAOYSA-N
XLogP0.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 24275517
1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-propan-2-yloxybutan-1-one
CID 97822497
1-[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-methoxypentan-1-one
CID 113375217
2-Fluoro-1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 130655303
4-Hydroxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 19039793
1-Butyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 20372069
4-Hydroxy-2-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 54035728
4-Hydroxy-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 54305832
1-(3-Hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 58439345
1-(3-Hydroxy-3-methylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 59440878
1-(3-(Hydroxymethyl)pyrrolidin-1-yl)butan-1-one
CID 62370763
1-(3-Hydroxypyrrolidin-1-yl)-2-methylbutan-1-one
CID 62917253

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one (CID 103726993) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one is COCCCC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one?
The InChIKey is JLKIJVHKXSKDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(13)5-6-11(8-10)9(12)4-3-7-14-2/h13H,3-8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one has a molecular weight of 201.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 103726993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).