1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C14H18BrNO2 — CID 103356794

IUPAC1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CCC(C)(O)C1
InChIInChI=1S/C14H18BrNO2/c1-10(16-8-7-14(2,18)9-16)13(17)11-3-5-12(15)6-4-11/h3-6,10,18H,7-9H2,1-2H3
InChIKeyWZOJHKOMHUAHBZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.48
Rot. Bonds3

About 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 103356794) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID103356794
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1)N1CCC(C)(O)C1
InChIInChI=1S/C14H18BrNO2/c1-10(16-8-7-14(2,18)9-16)13(17)11-3-5-12(15)6-4-11/h3-6,10,18H,7-9H2,1-2H3
InChIKeyWZOJHKOMHUAHBZ-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 103356794) is 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC(C(=O)c1ccc(Br)cc1)N1CCC(C)(O)C1.
What is the InChIKey of 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is WZOJHKOMHUAHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(16-8-7-14(2,18)9-16)13(17)11-3-5-12(15)6-4-11/h3-6,10,18H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 312.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 103356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).