2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one

C11H20BrNO2 — CID 102778404

IUPAC2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H20BrNO2/c1-7(2)10(12)11(15)13-5-4-8(3)9(13)6-14/h7-10,14H,4-6H2,1-3H3
InChIKeyCPHXTSCPZDTFMX-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.64
Rot. Bonds3

About 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one

2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 102778404) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID102778404
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCC(C)C1CO
InChIInChI=1S/C11H20BrNO2/c1-7(2)10(12)11(15)13-5-4-8(3)9(13)6-14/h7-10,14H,4-6H2,1-3H3
InChIKeyCPHXTSCPZDTFMX-UHFFFAOYSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.64
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

N'-hydroxy-2-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 102784278
[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 102785839
2-amino-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102780574
2-methylpropyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102785992
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one
CID 102785114
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 102784452
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
2-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 102783165
N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]propane-1-sulfonamide
CID 102737901
N-[1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769970
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 102778404) is 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCC(C)C1CO.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CPHXTSCPZDTFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-7(2)10(12)11(15)13-5-4-8(3)9(13)6-14/h7-10,14H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one?
2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 102778404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).