ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate

C15H18BrNO3 — CID 23091112

IUPACethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(Br)cc2C=O)C1
InChIInChI=1S/C15H18BrNO3/c1-2-20-15(19)7-11-5-6-17(9-11)14-4-3-13(16)8-12(14)10-18/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYBKTULZPMXTKLB-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate

ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate (PubChem CID 23091112) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
PubChem CID23091112
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nameethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(Br)cc2C=O)C1
InChIInChI=1S/C15H18BrNO3/c1-2-20-15(19)7-11-5-6-17(9-11)14-4-3-13(16)8-12(14)10-18/h3-4,8,10-11H,2,5-7,9H2,1H3
InChIKeyYBKTULZPMXTKLB-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate (CID 23091112) is ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate is CCOC(=O)CC1CCN(c2ccc(Br)cc2C=O)C1.
What is the InChIKey of ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate?
The InChIKey is YBKTULZPMXTKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-2-20-15(19)7-11-5-6-17(9-11)14-4-3-13(16)8-12(14)10-18/h3-4,8,10-11H,2,5-7,9H2,1H3.
What are the key properties of ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate?
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate has a molecular weight of 340.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 23091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).