2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one

C11H18BrNO — CID 130871463

IUPAC2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCC(C2CC2)C1
InChIInChI=1S/C11H18BrNO/c1-11(2,12)10(14)13-6-5-9(7-13)8-3-4-8/h8-9H,3-7H2,1-2H3
InChIKeyDSNACEVNXKYGCJ-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.42
Rot. Bonds2

About 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one

2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 130871463) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID130871463
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC(C)(Br)C(=O)N1CCC(C2CC2)C1
InChIInChI=1S/C11H18BrNO/c1-11(2,12)10(14)13-6-5-9(7-13)8-3-4-8/h8-9H,3-7H2,1-2H3
InChIKeyDSNACEVNXKYGCJ-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
CID 63680540
1-(2-bromo-2-methylpropanoyl)piperidine-4-carboxamide
CID 82109099
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-methylpropanoic acid
CID 61265166
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328312
1-(2-bromo-2-methylpropanoyl)azetidine-3-carboxamide
CID 131048709
tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 156785318

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one (CID 130871463) is 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one is CC(C)(Br)C(=O)N1CCC(C2CC2)C1.
What is the InChIKey of 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is DSNACEVNXKYGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-11(2,12)10(14)13-6-5-9(7-13)8-3-4-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one?
2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 260.17 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-cyclopropylpyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 130871463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).