2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one

C10H18BrNO2 — CID 103355715

IUPAC2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)8(11)9(13)12-5-4-10(3,14)6-12/h7-8,14H,4-6H2,1-3H3
InChIKeyPMXLFYGDRLUPNH-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.39
Rot. Bonds2

About 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one

2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 103355715) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID103355715
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(C)(O)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)8(11)9(13)12-5-4-10(3,14)6-12/h7-8,14H,4-6H2,1-3H3
InChIKeyPMXLFYGDRLUPNH-UHFFFAOYSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103881681
2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355859
2-bromo-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-methylbutan-1-one
CID 131095930
2-cyclopropyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727494
bis(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 150880281
(2R)-2-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103356010
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103726885
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 103726829
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 43585221
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one (CID 103355715) is 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC(C)(O)C1.
What is the InChIKey of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is PMXLFYGDRLUPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-7(2)8(11)9(13)12-5-4-10(3,14)6-12/h7-8,14H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one?
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 103355715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).