methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate

C16H22FN3O4 — CID 170781562

IUPACmethyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(F)n1
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-8-7-10(9-20)18-11-5-6-12(14(21)23-4)19-13(11)17/h5-6,10,18H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyXSCRGIRVLHEBND-JTQLQIEISA-N
MW339.37 g/mol
LogP2.43
Rot. Bonds3

About methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate

methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate (PubChem CID 170781562) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate
PubChem CID170781562
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Namemethyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(F)n1
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-8-7-10(9-20)18-11-5-6-12(14(21)23-4)19-13(11)17/h5-6,10,18H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyXSCRGIRVLHEBND-JTQLQIEISA-N
XLogP2.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate (CID 170781562) is methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(F)n1.
What is the InChIKey of methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate?
The InChIKey is XSCRGIRVLHEBND-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-8-7-10(9-20)18-11-5-6-12(14(21)23-4)19-13(11)17/h5-6,10,18H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate?
methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 170781562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).