tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C26H40FN3O6 — CID 177015666

About tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 177015666) has the molecular formula C26H40FN3O6 and a molecular weight of 509.62 g/mol. Its IUPAC name is tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
• PubChem CID: 177015666
• Molecular Formula: C26H40FN3O6
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2CN(C[C@H]3OC[C@H](Oc4cccc(C(C)(C)F)n4)[C@@H](O)[C@H]3O)CC2C1
• InChI: InChI=1S/C26H40FN3O6/c1-25(2,3)36-24(33)30-10-9-16-11-29(12-17(16)13-30)14-18-22(31)23(32)19(15-34-18)35-21-8-6-7-20(28-21)26(4,5)27/h6-8,16-19,22-23,31-32H,9-15H2,1-5H3/t16?,17?,18-,19+,22+,23-/m1/s1
• InChIKey: VZOITXJOBBYMCO-PBDWPRMZSA-N
• XLogP: 2.34
• TPSA: 104.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 177015666) is tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2CN(C[C@H]3OC[C@H](Oc4cccc(C(C)(C)F)n4)[C@@H](O)[C@H]3O)CC2C1.

What is the InChIKey of tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?

The InChIKey is VZOITXJOBBYMCO-PBDWPRMZSA-N. The full InChI is InChI=1S/C26H40FN3O6/c1-25(2,3)36-24(33)30-10-9-16-11-29(12-17(16)13-30)14-18-22(31)23(32)19(15-34-18)35-21-8-6-7-20(28-21)26(4,5)27/h6-8,16-19,22-23,31-32H,9-15H2,1-5H3/t16?,17?,18-,19+,22+,23-/m1/s1.

What are the key properties of tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?

tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R,3R,4S,5S)-5-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3,4-dihydroxyoxan-2-yl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 177015666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).