tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate

C21H25NO6 — CID 138981238

IUPACtert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)/C=C/C[C@@]1(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H25NO6/c1-20(2,3)28-19(26)21(12-8-11-17(24)27-4)13-16(23)22(18(21)25)14-15-9-6-5-7-10-15/h5-11H,12-14H2,1-4H3/b11-8+/t21-/m1/s1
InChIKeyNZGVGHPCUZZIDN-OGECGYFKSA-N
MW387.43 g/mol
LogP2.39
Rot. Bonds6

About tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate

tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 138981238) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID138981238
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nametert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOC(=O)/C=C/C[C@@]1(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H25NO6/c1-20(2,3)28-19(26)21(12-8-11-17(24)27-4)13-16(23)22(18(21)25)14-15-9-6-5-7-10-15/h5-11H,12-14H2,1-4H3/b11-8+/t21-/m1/s1
InChIKeyNZGVGHPCUZZIDN-OGECGYFKSA-N
XLogP2.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate (CID 138981238) is tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate is COC(=O)/C=C/C[C@@]1(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is NZGVGHPCUZZIDN-OGECGYFKSA-N. The full InChI is InChI=1S/C21H25NO6/c1-20(2,3)28-19(26)21(12-8-11-17(24)27-4)13-16(23)22(18(21)25)14-15-9-6-5-7-10-15/h5-11H,12-14H2,1-4H3/b11-8+/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate?
tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-benzyl-3-[(E)-4-methoxy-4-oxobut-2-enyl]-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 138981238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).