ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate

C30H48Cl3NO11 — CID 101202392

About ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate

ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate (PubChem CID 101202392) has the molecular formula C30H48Cl3NO11 and a molecular weight of 705.07 g/mol. Its IUPAC name is ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate.

Molecular Properties

• Compound Name: ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate
• PubChem CID: 101202392
• Molecular Formula: C30H48Cl3NO11
• Molecular Weight: 705.07 g/mol
• Exact Mass: 703.23
• IUPAC Name: ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate
• SMILES: CC(C)(C)OC(=O)/C(=C\CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C30H48Cl3NO11/c1-25(2,3)41-20(35)18(34(22(37)43-27(7,8)9)23(38)44-28(10,11)12)16-15-17-19(21(36)42-26(4,5)6)40-24(39)45-29(13,14)30(31,32)33/h17-18H,15-16H2,1-14H3/b19-17+/t18-/m0/s1
• InChIKey: DDRDDCSLTOQJMI-GHNGSUTGSA-N
• XLogP: 8.18
• TPSA: 143.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.07
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate?

The IUPAC name of ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate (CID 101202392) is ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate.

What is the SMILES notation for ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate?

The canonical SMILES for ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate is CC(C)(C)OC(=O)/C(=C\CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)OC(C)(C)C(Cl)(Cl)Cl.

What is the InChIKey of ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate?

The InChIKey is DDRDDCSLTOQJMI-GHNGSUTGSA-N. The full InChI is InChI=1S/C30H48Cl3NO11/c1-25(2,3)41-20(35)18(34(22(37)43-27(7,8)9)23(38)44-28(10,11)12)16-15-17-19(21(36)42-26(4,5)6)40-24(39)45-29(13,14)30(31,32)33/h17-18H,15-16H2,1-14H3/b19-17+/t18-/m0/s1.

What are the key properties of ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate?

ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate has a molecular weight of 705.07 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (E,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxyhept-2-enedioate is sourced from PubChem (CID 101202392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).