ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate

C15H19ClFNO2 — CID 64526853

IUPACethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(F)c1)N1CCCC1
InChIInChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-14(18-7-3-4-8-18)11-5-6-12(16)13(17)9-11/h5-6,9,14H,2-4,7-8,10H2,1H3
InChIKeyRHMJRTDDWHTMME-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate

ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate (PubChem CID 64526853) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
PubChem CID64526853
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Nameethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)CC(c1ccc(Cl)c(F)c1)N1CCCC1
InChIInChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-14(18-7-3-4-8-18)11-5-6-12(16)13(17)9-11/h5-6,9,14H,2-4,7-8,10H2,1H3
InChIKeyRHMJRTDDWHTMME-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate (CID 64526853) is ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate is CCOC(=O)CC(c1ccc(Cl)c(F)c1)N1CCCC1.
What is the InChIKey of ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate?
The InChIKey is RHMJRTDDWHTMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-20-15(19)10-14(18-7-3-4-8-18)11-5-6-12(16)13(17)9-11/h5-6,9,14H,2-4,7-8,10H2,1H3.
What are the key properties of ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate?
ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate has a molecular weight of 299.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-fluorophenyl)-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 64526853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).