methyl 2-(4-bromopyrrolidin-2-yl)benzoate

C12H14BrNO2 — CID 156768354

IUPACmethyl 2-(4-bromopyrrolidin-2-yl)benzoate
SMILESCOC(=O)c1ccccc1C1CC(Br)CN1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)10-5-3-2-4-9(10)11-6-8(13)7-14-11/h2-5,8,11,14H,6-7H2,1H3
InChIKeyYXGCIBLWJQYVCL-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.27
Rot. Bonds2

About methyl 2-(4-bromopyrrolidin-2-yl)benzoate

methyl 2-(4-bromopyrrolidin-2-yl)benzoate (PubChem CID 156768354) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 2-(4-bromopyrrolidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromopyrrolidin-2-yl)benzoate
PubChem CID156768354
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 2-(4-bromopyrrolidin-2-yl)benzoate
SMILESCOC(=O)c1ccccc1C1CC(Br)CN1
InChIInChI=1S/C12H14BrNO2/c1-16-12(15)10-5-3-2-4-9(10)11-6-8(13)7-14-11/h2-5,8,11,14H,6-7H2,1H3
InChIKeyYXGCIBLWJQYVCL-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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di(113C)methyl benzene-1,2-dicarboxylate
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dimethyl benzene-1,2-dicarboxylate;methane
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methyl 2-(4-oxocyclohexyl)benzoate
CID 170755428
methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
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methyl 2-[(4S,5R)-5-carbamoyl-4-phenylpyrrolidin-3-yl]benzoate
CID 118089264
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CID 19816670

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromopyrrolidin-2-yl)benzoate?
The IUPAC name of methyl 2-(4-bromopyrrolidin-2-yl)benzoate (CID 156768354) is methyl 2-(4-bromopyrrolidin-2-yl)benzoate.
What is the SMILES notation for methyl 2-(4-bromopyrrolidin-2-yl)benzoate?
The canonical SMILES for methyl 2-(4-bromopyrrolidin-2-yl)benzoate is COC(=O)c1ccccc1C1CC(Br)CN1.
What is the InChIKey of methyl 2-(4-bromopyrrolidin-2-yl)benzoate?
The InChIKey is YXGCIBLWJQYVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-16-12(15)10-5-3-2-4-9(10)11-6-8(13)7-14-11/h2-5,8,11,14H,6-7H2,1H3.
What are the key properties of methyl 2-(4-bromopyrrolidin-2-yl)benzoate?
methyl 2-(4-bromopyrrolidin-2-yl)benzoate has a molecular weight of 284.15 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromopyrrolidin-2-yl)benzoate is sourced from PubChem (CID 156768354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).