2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one

C10H18BrNO2 — CID 103531419

IUPAC2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCOC1CCN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)9(11)10(13)12-5-4-8(6-12)14-3/h7-9H,4-6H2,1-3H3
InChIKeyCTJJZKJUKJCSPM-UHFFFAOYSA-N
MW264.16 g/mol
LogP1.65
Rot. Bonds3

About 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one

2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 103531419) has the molecular formula C10H18BrNO2 and a molecular weight of 264.16 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID103531419
Molecular FormulaC10H18BrNO2
Molecular Weight264.16 g/mol
Exact Mass263.05
IUPAC Name2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCOC1CCN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C10H18BrNO2/c1-7(2)9(11)10(13)12-5-4-8(6-12)14-3/h7-9H,4-6H2,1-3H3
InChIKeyCTJJZKJUKJCSPM-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypyrrolidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107037146
(2S)-2-amino-1-[(3R)-3-methoxypyrrolidin-1-yl]propan-1-one
CID 66564457
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 63165078
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
CID 115534218
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
CID 115534240
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
(2S)-2-chloro-1-[(3S)-3-methoxypiperidin-1-yl]propan-1-one
CID 129410228
2-bromo-1-(3-methoxypiperidin-1-yl)butan-1-one
CID 102956877
2-hydroxy-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 77411608

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one (CID 103531419) is 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one is COC1CCN(C(=O)C(Br)C(C)C)C1.
What is the InChIKey of 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is CTJJZKJUKJCSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO2/c1-7(2)9(11)10(13)12-5-4-8(6-12)14-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one?
2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 264.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 103531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).