methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine

C22H34F3N5O6 — CID 171558743

About methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine

methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558743) has the molecular formula C22H34F3N5O6 and a molecular weight of 521.54 g/mol. Its IUPAC name is methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 171558743
• Molecular Formula: C22H34F3N5O6
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.25
• IUPAC Name: methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
• SMILES: COC(=O)CCCCCNC(=O)NCC1OCCC2OC(C)(C)OC12.Nc1cncc(C(F)(F)F)n1
• InChI: InChI=1S/C17H30N2O6.C5H4F3N3/c1-17(2)24-12-8-10-23-13(15(12)25-17)11-19-16(21)18-9-6-4-5-7-14(20)22-3;6-5(7,8)3-1-10-2-4(9)11-3/h12-13,15H,4-11H2,1-3H3,(H2,18,19,21);1-2H,(H2,9,11)
• InChIKey: GMILRPLZTCYIJB-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 146.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine (CID 171558743) is methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine is COC(=O)CCCCCNC(=O)NCC1OCCC2OC(C)(C)OC12.Nc1cncc(C(F)(F)F)n1.

What is the InChIKey of methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is GMILRPLZTCYIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6.C5H4F3N3/c1-17(2)24-12-8-10-23-13(15(12)25-17)11-19-16(21)18-9-6-4-5-7-14(20)22-3;6-5(7,8)3-1-10-2-4(9)11-3/h12-13,15H,4-11H2,1-3H3,(H2,18,19,21);1-2H,(H2,9,11).

What are the key properties of methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine?

methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 521.54 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).