methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate

C15H19FN2O2 — CID 171540429

IUPACmethyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N2CCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H19FN2O2/c1-20-15(19)10-7-11(16)9-12(8-10)18-6-2-3-13-14(18)4-5-17-13/h7-9,13-14,17H,2-6H2,1H3/t13-,14-/m1/s1
InChIKeyCSBFLZKUXFPDGC-ZIAGYGMSSA-N
MW278.33 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate

methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate (PubChem CID 171540429) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate
PubChem CID171540429
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Namemethyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N2CCC[C@H]3NCC[C@H]32)c1
InChIInChI=1S/C15H19FN2O2/c1-20-15(19)10-7-11(16)9-12(8-10)18-6-2-3-13-14(18)4-5-17-13/h7-9,13-14,17H,2-6H2,1H3/t13-,14-/m1/s1
InChIKeyCSBFLZKUXFPDGC-ZIAGYGMSSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate (CID 171540429) is methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(N2CCC[C@H]3NCC[C@H]32)c1.
What is the InChIKey of methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate?
The InChIKey is CSBFLZKUXFPDGC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-20-15(19)10-7-11(16)9-12(8-10)18-6-2-3-13-14(18)4-5-17-13/h7-9,13-14,17H,2-6H2,1H3/t13-,14-/m1/s1.
What are the key properties of methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate?
methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate has a molecular weight of 278.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aR,7aR)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-4-yl]-5-fluorobenzoate is sourced from PubChem (CID 171540429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).