tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate

C24H28ClN3O5 — CID 175861138

About tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate

tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate (PubChem CID 175861138) has the molecular formula C24H28ClN3O5 and a molecular weight of 473.96 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate
• PubChem CID: 175861138
• Molecular Formula: C24H28ClN3O5
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.17
• IUPAC Name: tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc3c2O[C@](C)(c2ccc(Cl)cn2)O3)[C@H]2COC[C@H]21
• InChI: InChI=1S/C24H28ClN3O5/c1-23(2,3)33-22(29)28-11-10-27(17-13-30-14-18(17)28)16-6-5-7-19-21(16)32-24(4,31-19)20-9-8-15(25)12-26-20/h5-9,12,17-18H,10-11,13-14H2,1-4H3/t17-,18+,24+/m0/s1
• InChIKey: KJELUJOCNWBDTF-HOOSLVGPSA-N
• XLogP: 4.20
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate?

The IUPAC name of tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate (CID 175861138) is tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate.

What is the SMILES notation for tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate?

The canonical SMILES for tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2O[C@](C)(c2ccc(Cl)cn2)O3)[C@H]2COC[C@H]21.

What is the InChIKey of tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate?

The InChIKey is KJELUJOCNWBDTF-HOOSLVGPSA-N. The full InChI is InChI=1S/C24H28ClN3O5/c1-23(2,3)33-22(29)28-11-10-27(17-13-30-14-18(17)28)16-6-5-7-19-21(16)32-24(4,31-19)20-9-8-15(25)12-26-20/h5-9,12,17-18H,10-11,13-14H2,1-4H3/t17-,18+,24+/m0/s1.

What are the key properties of tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate?

tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate has a molecular weight of 473.96 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4aS,7aR)-1-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazine-4-carboxylate is sourced from PubChem (CID 175861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).