tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate

C25H27NO4 — CID 138981235

IUPACtert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C/C=C/c2ccccc2)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H27NO4/c1-24(2,3)30-23(29)25(16-10-15-19-11-6-4-7-12-19)17-21(27)26(22(25)28)18-20-13-8-5-9-14-20/h4-15H,16-18H2,1-3H3/b15-10+/t25-/m1/s1
InChIKeyGLCUHUQYQPYTEX-ZFBAEGHFSA-N
MW405.49 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate

tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate (PubChem CID 138981235) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
PubChem CID138981235
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nametert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(C/C=C/c2ccccc2)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H27NO4/c1-24(2,3)30-23(29)25(16-10-15-19-11-6-4-7-12-19)17-21(27)26(22(25)28)18-20-13-8-5-9-14-20/h4-15H,16-18H2,1-3H3/b15-10+/t25-/m1/s1
InChIKeyGLCUHUQYQPYTEX-ZFBAEGHFSA-N
XLogP4.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
tert-butyl 3-benzyl-1,5-dimethyl-6-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769821
tert-butyl 1-benzyl-3-methyl-6-oxodiazinane-3-carboxylate
CID 10957685
tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
CID 101458020
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
(3R)-1-benzyl-3-methyl-3-phenylpyrrolidine-2,5-dione
CID 102187715
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 163690850
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate (CID 138981235) is tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)[C@]1(C/C=C/c2ccccc2)CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
The InChIKey is GLCUHUQYQPYTEX-ZFBAEGHFSA-N. The full InChI is InChI=1S/C25H27NO4/c1-24(2,3)30-23(29)25(16-10-15-19-11-6-4-7-12-19)17-21(27)26(22(25)28)18-20-13-8-5-9-14-20/h4-15H,16-18H2,1-3H3/b15-10+/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate?
tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-benzyl-2,5-dioxo-3-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 138981235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).