methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

C18H17F4N3O4 — CID 90442335

IUPACmethyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C18H17F4N3O4/c1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14/h3-6,10,13,17,23H,1,7-8H2,2H3/t10-,13+/m1/s1
InChIKeyKKHIMQJNEFLOIR-MFKMUULPSA-N
MW415.34 g/mol
LogP2.79
Rot. Bonds7

About methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (PubChem CID 90442335) has the molecular formula C18H17F4N3O4 and a molecular weight of 415.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
PubChem CID90442335
Molecular FormulaC18H17F4N3O4
Molecular Weight415.34 g/mol
Exact Mass415.12
IUPAC Namemethyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C18H17F4N3O4/c1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14/h3-6,10,13,17,23H,1,7-8H2,2H3/t10-,13+/m1/s1
InChIKeyKKHIMQJNEFLOIR-MFKMUULPSA-N
XLogP2.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (CID 90442335) is methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is C=CC(F)(F)c1nc2ccc(OC(F)F)cc2nc1O[C@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The InChIKey is KKHIMQJNEFLOIR-MFKMUULPSA-N. The full InChI is InChI=1S/C18H17F4N3O4/c1-3-18(21,22)14-15(28-10-7-13(23-8-10)16(26)27-2)25-12-6-9(29-17(19)20)4-5-11(12)24-14/h3-6,10,13,17,23H,1,7-8H2,2H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 415.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[7-(difluoromethoxy)-3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90442335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).