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

C15H20BrNO — CID 159719020

IUPAC1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
SMILESCC(CBr)C(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C15H20BrNO/c1-12(11-16)15(18)17-9-5-8-14(17)10-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3
InChIKeyMZUJFEVEKDIOOU-UHFFFAOYSA-N
MW310.23 g/mol
LogP3.25
Rot. Bonds4

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

1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one (PubChem CID 159719020) has the molecular formula C15H20BrNO and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
PubChem CID159719020
Molecular FormulaC15H20BrNO
Molecular Weight310.23 g/mol
Exact Mass309.07
IUPAC Name1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
SMILESCC(CBr)C(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C15H20BrNO/c1-12(11-16)15(18)17-9-5-8-14(17)10-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3
InChIKeyMZUJFEVEKDIOOU-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 53.25
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

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CID 102314657
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(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one?
The IUPAC name of 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one (CID 159719020) is 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one?
The canonical SMILES for 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one is CC(CBr)C(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one?
The InChIKey is MZUJFEVEKDIOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-12(11-16)15(18)17-9-5-8-14(17)10-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3.
What are the key properties of 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one?
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one has a molecular weight of 310.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one is sourced from PubChem (CID 159719020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).