2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate

C30H36Cl3N3O6 — CID 123934113

About 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate (PubChem CID 123934113) has the molecular formula C30H36Cl3N3O6 and a molecular weight of 640.99 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate
• PubChem CID: 123934113
• Molecular Formula: C30H36Cl3N3O6
• Molecular Weight: 640.99 g/mol
• Exact Mass: 639.17
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate
• SMILES: CC(C)(C)OCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C30H36Cl3N3O6/c1-29(2,3)42-16-14-24(26(37)36-15-8-13-25(35-36)27(38)41-18-30(31,32)33)34-28(39)40-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-25,35H,8,13-18H2,1-3H3,(H,34,39)
• InChIKey: RVSOKYNPIMZUIX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate (CID 123934113) is 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate is CC(C)(C)OCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate?

The InChIKey is RVSOKYNPIMZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl3N3O6/c1-29(2,3)42-16-14-24(26(37)36-15-8-13-25(35-36)27(38)41-18-30(31,32)33)34-28(39)40-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-25,35H,8,13-18H2,1-3H3,(H,34,39).

What are the key properties of 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate has a molecular weight of 640.99 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123934113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).