tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

C19H25NO4 — CID 163690850

IUPACtert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC[C@@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C19H25NO4/c1-6-19(17(23)24-18(3,4)5)12-20(16(22)15(19)21)13(2)14-10-8-7-9-11-14/h7-11,13H,6,12H2,1-5H3/t13-,19-/m1/s1
InChIKeyJSWBQLOTYODTSZ-BFUOFWGJSA-N
MW331.41 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate

tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 163690850) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID163690850
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCC[C@@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C19H25NO4/c1-6-19(17(23)24-18(3,4)5)12-20(16(22)15(19)21)13(2)14-10-8-7-9-11-14/h7-11,13H,6,12H2,1-5H3/t13-,19-/m1/s1
InChIKeyJSWBQLOTYODTSZ-BFUOFWGJSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(3-hydroxypropyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67491012
tert-butyl (3aS,6aS)-3-oxo-2-[(1R)-1-phenylethyl]-3a,4-dihydro-1H-cyclopenta[c]pyrrole-6a-carboxylate
CID 67490826
tert-butyl (1S,5S)-5-methyl-4-oxo-3-(1-phenylethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 143715078
2-methylbutan-2-yl (3S)-4-ethyl-3,4-dimethyl-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 143332416
tert-butyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)-4-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160828848
tert-butyl (3S,4R)-4-(hydroxymethyl)-3-(2-methylsulfonyloxyethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 87420592
ditert-butyl 3-hydroxy-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-2,2-dicarboxylate
CID 101489171
tert-butyl (3R)-4-hydroxy-3-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3R)-4-hydroxy-3-methyl-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 160615432
tert-butyl (3S)-3-(2-formylprop-2-enyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate;tert-butyl (3S)-5-oxo-3-(3-oxopropyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 162179336
tert-butyl (3S)-3-[3-(benzenesulfonyloxy)propyl]-4-fluoro-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 86664648
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
tert-butyl N-methyl-N-[(1R)-1-[(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]ethyl]carbamate
CID 22848377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 163690850) is tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is CC[C@@]1(C(=O)OC(C)(C)C)CN([C@H](C)c2ccccc2)C(=O)C1=O.
What is the InChIKey of tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is JSWBQLOTYODTSZ-BFUOFWGJSA-N. The full InChI is InChI=1S/C19H25NO4/c1-6-19(17(23)24-18(3,4)5)12-20(16(22)15(19)21)13(2)14-10-8-7-9-11-14/h7-11,13H,6,12H2,1-5H3/t13-,19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate?
tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-ethyl-4,5-dioxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 163690850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).