tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate

C20H28N3O5+ — CID 7456146

IUPACtert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
SMILESCOc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(26)22-11-9-21(10-12-22)15-13-17(24)23(18(15)25)14-7-5-6-8-16(14)27-4/h5-8,15H,9-13H2,1-4H3/p+1/t15-/m1/s1
InChIKeyROWAEIXQGJTIBN-OAHLLOKOSA-O
MW390.46 g/mol
LogP0.46
Rot. Bonds3

About tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate

tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate (PubChem CID 7456146) has the molecular formula C20H28N3O5+ and a molecular weight of 390.46 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
PubChem CID7456146
Molecular FormulaC20H28N3O5+
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nametert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
SMILESCOc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(26)22-11-9-21(10-12-22)15-13-17(24)23(18(15)25)14-7-5-6-8-16(14)27-4/h5-8,15H,9-13H2,1-4H3/p+1/t15-/m1/s1
InChIKeyROWAEIXQGJTIBN-OAHLLOKOSA-O
XLogP0.46
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate (CID 7456146) is tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate is COc1ccccc1N1C(=O)C[C@@H]([NH+]2CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is ROWAEIXQGJTIBN-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)28-19(26)22-11-9-21(10-12-22)15-13-17(24)23(18(15)25)14-7-5-6-8-16(14)27-4/h5-8,15H,9-13H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7456146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).