methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate

C13H16FNO3 — CID 101018283

IUPACmethyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
SMILESCOC(=O)C1=C2CCCCC2C2N1C(=O)[C@]2(C)F
InChIInChI=1S/C13H16FNO3/c1-13(14)10-8-6-4-3-5-7(8)9(11(16)18-2)15(10)12(13)17/h8,10H,3-6H2,1-2H3/t8?,10?,13-/m1/s1
InChIKeyVRKHBCWUHGSCPF-QDPIBXHXSA-N
MW253.27 g/mol
LogP1.56
Rot. Bonds1

About methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate

methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate (PubChem CID 101018283) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
PubChem CID101018283
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate
SMILESCOC(=O)C1=C2CCCCC2C2N1C(=O)[C@]2(C)F
InChIInChI=1S/C13H16FNO3/c1-13(14)10-8-6-4-3-5-7(8)9(11(16)18-2)15(10)12(13)17/h8,10H,3-6H2,1-2H3/t8?,10?,13-/m1/s1
InChIKeyVRKHBCWUHGSCPF-QDPIBXHXSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The IUPAC name of methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate (CID 101018283) is methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate.
What is the SMILES notation for methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The canonical SMILES for methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate is COC(=O)C1=C2CCCCC2C2N1C(=O)[C@]2(C)F.
What is the InChIKey of methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
The InChIKey is VRKHBCWUHGSCPF-QDPIBXHXSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(14)10-8-6-4-3-5-7(8)9(11(16)18-2)15(10)12(13)17/h8,10H,3-6H2,1-2H3/t8?,10?,13-/m1/s1.
What are the key properties of methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate?
methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-fluoro-1-methyl-2-oxo-5,6,7,8,8a,8b-hexahydroazeto[1,2-b]isoindole-4-carboxylate is sourced from PubChem (CID 101018283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).