tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

C26H32N2O3 — CID 143834416

IUPACtert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(C)CC=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-23(18-22(24(28)29)15-16-27(4)5)17-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23H,16-18H2,1-5H3/t23-/m1/s1
InChIKeyIOGOYUXCPMYLDC-HSZRJFAPSA-N
MW420.55 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 143834416) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID143834416
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCN(C)CC=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-23(18-22(24(28)29)15-16-27(4)5)17-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23H,16-18H2,1-5H3/t23-/m1/s1
InChIKeyIOGOYUXCPMYLDC-HSZRJFAPSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5R)-3-(dimethylaminomethylidene)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (5S)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 159165454
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
CID 87521326
tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 143834441
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (5S)-5-[[4-(3-fluorophenyl)phenyl]methyl]-3-formyl-2-oxopyrrolidine-1-carboxylate
CID 123146369
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate (CID 143834416) is tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is CN(C)CC=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is IOGOYUXCPMYLDC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-23(18-22(24(28)29)15-16-27(4)5)17-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h6-15,23H,16-18H2,1-5H3/t23-/m1/s1.
What are the key properties of tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).