ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate

C15H19BrFNO2 — CID 59454193

IUPACethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCF)CC1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-10-18(8-7-17)9-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeySBKDZFRPKAOKNM-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate

ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 59454193) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
PubChem CID59454193
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Nameethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(CCF)CC1c1ccc(Br)cc1
InChIInChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-10-18(8-7-17)9-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3
InChIKeySBKDZFRPKAOKNM-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate (CID 59454193) is ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(CCF)CC1c1ccc(Br)cc1.
What is the InChIKey of ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is SBKDZFRPKAOKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-20-15(19)14-10-18(8-7-17)9-13(14)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate?
ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59454193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).