tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate

C29H31N3O5 — CID 176891355

About tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate

tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate (PubChem CID 176891355) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate
• PubChem CID: 176891355
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate
• SMILES: C[C@@H](Nc1ncc(C2=CCOCC2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C29H31N3O5/c1-18(20-9-10-25-22(15-20)21-7-5-6-8-24(21)36-25)31-27-28(34)32(17-26(33)37-29(2,3)4)23(16-30-27)19-11-13-35-14-12-19/h5-11,15-16,18H,12-14,17H2,1-4H3,(H,30,31)/t18-/m1/s1
• InChIKey: FNACAPXUFHIJCN-GOSISDBHSA-N
• XLogP: 5.46
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate (CID 176891355) is tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate is C[C@@H](Nc1ncc(C2=CCOCC2)n(CC(=O)OC(C)(C)C)c1=O)c1ccc2oc3ccccc3c2c1.

What is the InChIKey of tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate?

The InChIKey is FNACAPXUFHIJCN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-18(20-9-10-25-22(15-20)21-7-5-6-8-24(21)36-25)31-27-28(34)32(17-26(33)37-29(2,3)4)23(16-30-27)19-11-13-35-14-12-19/h5-11,15-16,18H,12-14,17H2,1-4H3,(H,30,31)/t18-/m1/s1.

What are the key properties of tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate?

tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate has a molecular weight of 501.58 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-oxopyrazin-1-yl]acetate is sourced from PubChem (CID 176891355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).