methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate

C12H15F2N3O3 — CID 122449604

IUPACmethyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(O[C@H]2CN(C)CC2(F)F)c1
InChIInChI=1S/C12H15F2N3O3/c1-17-5-9(12(13,14)6-17)20-8-3-7(11(18)19-2)4-16-10(8)15/h3-4,9H,5-6H2,1-2H3,(H2,15,16)/t9-/m0/s1
InChIKeyDWBGUYNJMXEZKO-VIFPVBQESA-N
MW287.27 g/mol
LogP0.78
Rot. Bonds3

About methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate

methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate (PubChem CID 122449604) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate
PubChem CID122449604
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Namemethyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(O[C@H]2CN(C)CC2(F)F)c1
InChIInChI=1S/C12H15F2N3O3/c1-17-5-9(12(13,14)6-17)20-8-3-7(11(18)19-2)4-16-10(8)15/h3-4,9H,5-6H2,1-2H3,(H2,15,16)/t9-/m0/s1
InChIKeyDWBGUYNJMXEZKO-VIFPVBQESA-N
XLogP0.78
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate (CID 122449604) is methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate is COC(=O)c1cnc(N)c(O[C@H]2CN(C)CC2(F)F)c1.
What is the InChIKey of methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate?
The InChIKey is DWBGUYNJMXEZKO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-17-5-9(12(13,14)6-17)20-8-3-7(11(18)19-2)4-16-10(8)15/h3-4,9H,5-6H2,1-2H3,(H2,15,16)/t9-/m0/s1.
What are the key properties of methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate?
methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate has a molecular weight of 287.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 122449604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).