methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate

C21H18FN3O4 — CID 90620301

IUPACmethyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C21H18FN3O4/c1-28-21(27)18-11-14(29-19-5-3-2-4-15(19)22)12-25(18)20(26)13-6-7-16-17(10-13)24-9-8-23-16/h2-10,14,18H,11-12H2,1H3
InChIKeyAYKASEHMANPNML-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate

methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 90620301) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate
PubChem CID90620301
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc2nccnc2c1
InChIInChI=1S/C21H18FN3O4/c1-28-21(27)18-11-14(29-19-5-3-2-4-15(19)22)12-25(18)20(26)13-6-7-16-17(10-13)24-9-8-23-16/h2-10,14,18H,11-12H2,1H3
InChIKeyAYKASEHMANPNML-UHFFFAOYSA-N
XLogP2.60
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate (CID 90620301) is methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1ccc2nccnc2c1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is AYKASEHMANPNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-28-21(27)18-11-14(29-19-5-3-2-4-15(19)22)12-25(18)20(26)13-6-7-16-17(10-13)24-9-8-23-16/h2-10,14,18H,11-12H2,1H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 395.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 90620301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).