ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate

C14H17BrFNO2 — CID 59454260

IUPACethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C14H17BrFNO2/c1-3-19-14(18)11-8-17(2)7-10(11)9-4-5-12(15)13(16)6-9/h4-6,10-11H,3,7-8H2,1-2H3
InChIKeyPGFIUHCSNFPBOC-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate

ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 59454260) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
PubChem CID59454260
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Nameethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C14H17BrFNO2/c1-3-19-14(18)11-8-17(2)7-10(11)9-4-5-12(15)13(16)6-9/h4-6,10-11H,3,7-8H2,1-2H3
InChIKeyPGFIUHCSNFPBOC-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate (CID 59454260) is ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate is CCOC(=O)C1CN(C)CC1c1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is PGFIUHCSNFPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-3-19-14(18)11-8-17(2)7-10(11)9-4-5-12(15)13(16)6-9/h4-6,10-11H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate?
ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 59454260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).