cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate

C22H35Cl3N2O12 — CID 159299534

About cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate

cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate (PubChem CID 159299534) has the molecular formula C22H35Cl3N2O12 and a molecular weight of 625.88 g/mol. Its IUPAC name is cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate.

Molecular Properties

• Compound Name: cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate
• PubChem CID: 159299534
• Molecular Formula: C22H35Cl3N2O12
• Molecular Weight: 625.88 g/mol
• Exact Mass: 624.13
• IUPAC Name: cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate
• SMILES: C.C.COC(=O)OC(Cl)(Cl)Cl.O=C(OC1CCC1)ON1C(=O)CCC1=O.O=C1CCC(=O)N1O.OC1CCC1
• InChI: InChI=1S/C9H11NO5.C4H5NO3.C4H8O.C3H3Cl3O3.2CH4/c11-7-4-5-8(12)10(7)15-9(13)14-6-2-1-3-6;6-3-1-2-4(7)5(3)8;5-4-2-1-3-4;1-8-2(7)9-3(4,5)6;;/h6H,1-5H2;8H,1-2H2;4-5H,1-3H2;1H3;2*1H4
• InChIKey: LBDORVJATCWYAR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 186.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate?

The IUPAC name of cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate (CID 159299534) is cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate.

What is the SMILES notation for cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate?

The canonical SMILES for cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate is C.C.COC(=O)OC(Cl)(Cl)Cl.O=C(OC1CCC1)ON1C(=O)CCC1=O.O=C1CCC(=O)N1O.OC1CCC1.

What is the InChIKey of cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate?

The InChIKey is LBDORVJATCWYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5.C4H5NO3.C4H8O.C3H3Cl3O3.2CH4/c11-7-4-5-8(12)10(7)15-9(13)14-6-2-1-3-6;6-3-1-2-4(7)5(3)8;5-4-2-1-3-4;1-8-2(7)9-3(4,5)6;;/h6H,1-5H2;8H,1-2H2;4-5H,1-3H2;1H3;2*1H4.

What are the key properties of cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate?

cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate has a molecular weight of 625.88 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutanol;cyclobutyl (2,5-dioxopyrrolidin-1-yl) carbonate;1-hydroxypyrrolidine-2,5-dione;methane;methyl trichloromethyl carbonate is sourced from PubChem (CID 159299534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).