methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

C16H20FNO5 — CID 90620068

IUPACmethyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCOCC(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C16H20FNO5/c1-3-22-10-15(19)18-9-11(8-13(18)16(20)21-2)23-14-7-5-4-6-12(14)17/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyJEMKQROQRBAUON-UHFFFAOYSA-N
MW325.34 g/mol
LogP1.38
Rot. Bonds6

About methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate

methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 90620068) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID90620068
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namemethyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCCOCC(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC
InChIInChI=1S/C16H20FNO5/c1-3-22-10-15(19)18-9-11(8-13(18)16(20)21-2)23-14-7-5-4-6-12(14)17/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyJEMKQROQRBAUON-UHFFFAOYSA-N
XLogP1.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate (CID 90620068) is methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is CCOCC(=O)N1CC(Oc2ccccc2F)CC1C(=O)OC.
What is the InChIKey of methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is JEMKQROQRBAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-3-22-10-15(19)18-9-11(8-13(18)16(20)21-2)23-14-7-5-4-6-12(14)17/h4-7,11,13H,3,8-10H2,1-2H3.
What are the key properties of methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxyacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).