ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate

C22H29F3N2O7 — CID 169136573

About ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate

ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 169136573) has the molecular formula C22H29F3N2O7 and a molecular weight of 490.48 g/mol. Its IUPAC name is ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate
• PubChem CID: 169136573
• Molecular Formula: C22H29F3N2O7
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.19
• IUPAC Name: ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate
• SMILES: C=CCCC(=O)c1nc(C(=O)OC)c(N(C(=O)OC)C(=O)OC(C)(C)C)cc1C(F)(F)F.CC
• InChI: InChI=1S/C20H23F3N2O7.C2H6/c1-7-8-9-13(26)14-11(20(21,22)23)10-12(15(24-14)16(27)30-5)25(17(28)31-6)18(29)32-19(2,3)4;1-2/h7,10H,1,8-9H2,2-6H3;1-2H3
• InChIKey: XBBKAYZYQUBOMB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate?

The IUPAC name of ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate (CID 169136573) is ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate.

What is the SMILES notation for ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate?

The canonical SMILES for ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate is C=CCCC(=O)c1nc(C(=O)OC)c(N(C(=O)OC)C(=O)OC(C)(C)C)cc1C(F)(F)F.CC.

What is the InChIKey of ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate?

The InChIKey is XBBKAYZYQUBOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O7.C2H6/c1-7-8-9-13(26)14-11(20(21,22)23)10-12(15(24-14)16(27)30-5)25(17(28)31-6)18(29)32-19(2,3)4;1-2/h7,10H,1,8-9H2,2-6H3;1-2H3.

What are the key properties of ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate?

ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 490.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-pent-4-enoyl-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 169136573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).