methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate

C13H14F2N2O3 — CID 105381419

IUPACmethyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccnc(F)c2F)CC1C
InChIInChI=1S/C13H14F2N2O3/c1-7-5-17(6-9(7)13(19)20-2)12(18)8-3-4-16-11(15)10(8)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyKPIAUZSCRZZUBR-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.24
Rot. Bonds2

About methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 105381419) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID105381419
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Namemethyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccnc(F)c2F)CC1C
InChIInChI=1S/C13H14F2N2O3/c1-7-5-17(6-9(7)13(19)20-2)12(18)8-3-4-16-11(15)10(8)14/h3-4,7,9H,5-6H2,1-2H3
InChIKeyKPIAUZSCRZZUBR-UHFFFAOYSA-N
XLogP1.24
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate (CID 105381419) is methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)c2ccnc(F)c2F)CC1C.
What is the InChIKey of methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is KPIAUZSCRZZUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-7-5-17(6-9(7)13(19)20-2)12(18)8-3-4-16-11(15)10(8)14/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 105381419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).