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

C17H17F2N3O3 — CID 90442337

IUPACmethyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccccc2nc1O[C@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C17H17F2N3O3/c1-3-17(18,19)14-15(22-12-7-5-4-6-11(12)21-14)25-10-8-13(20-9-10)16(23)24-2/h3-7,10,13,20H,1,8-9H2,2H3/t10-,13+/m1/s1
InChIKeyJXDLDMRPSZYOKT-MFKMUULPSA-N
MW349.34 g/mol
LogP2.19
Rot. Bonds5

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

methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (PubChem CID 90442337) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
PubChem CID90442337
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
SMILESC=CC(F)(F)c1nc2ccccc2nc1O[C@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C17H17F2N3O3/c1-3-17(18,19)14-15(22-12-7-5-4-6-11(12)21-14)25-10-8-13(20-9-10)16(23)24-2/h3-7,10,13,20H,1,8-9H2,2H3/t10-,13+/m1/s1
InChIKeyJXDLDMRPSZYOKT-MFKMUULPSA-N
XLogP2.19
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (CID 90442337) is methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is C=CC(F)(F)c1nc2ccccc2nc1O[C@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
The InChIKey is JXDLDMRPSZYOKT-MFKMUULPSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-3-17(18,19)14-15(22-12-7-5-4-6-11(12)21-14)25-10-8-13(20-9-10)16(23)24-2/h3-7,10,13,20H,1,8-9H2,2H3/t10-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 90442337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).