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

C47H55N3O6 — CID 159165454

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1Cc1ccc(-c2ccccc2)cc1.CN(C)C=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O3.C22H25NO3/c1-25(2,3)30-24(29)27-22(16-21(23(27)28)17-26(4)5)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h6-14,17,22H,15-16H2,1-5H3;4-12,19H,13-15H2,1-3H3/t22-;19-/m10/s1
InChIKeyKKZXDULKLQBXST-KMWFGBTQSA-N
MW757.97 g/mol
LogP9.70
Rot. Bonds7

About 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

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 (PubChem CID 159165454) has the molecular formula C47H55N3O6 and a molecular weight of 757.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159165454
Molecular FormulaC47H55N3O6
Molecular Weight757.97 g/mol
Exact Mass757.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@H]1Cc1ccc(-c2ccccc2)cc1.CN(C)C=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O3.C22H25NO3/c1-25(2,3)30-24(29)27-22(16-21(23(27)28)17-26(4)5)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h6-14,17,22H,15-16H2,1-5H3;4-12,19H,13-15H2,1-3H3/t22-;19-/m10/s1
InChIKeyKKZXDULKLQBXST-KMWFGBTQSA-N
XLogP9.70
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 143834416
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
(5S)-1-acetyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318478
benzyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 66739288
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl 2-[[3-(dibenzoylamino)-4-fluorophenyl]methyl]-5-oxopyrrolidine-1-carboxylate
CID 172551955
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 (2R)-2-[(3-nitro-4-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 156904102
tert-butyl (2S)-2-[(4-nitro-3-phenylmethoxyphenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 154942313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C(=O)CC[C@H]1Cc1ccc(-c2ccccc2)cc1.CN(C)C=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is KKZXDULKLQBXST-KMWFGBTQSA-N. The full InChI is InChI=1S/C25H30N2O3.C22H25NO3/c1-25(2,3)30-24(29)27-22(16-21(23(27)28)17-26(4)5)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-22(2,3)26-21(25)23-19(13-14-20(23)24)15-16-9-11-18(12-10-16)17-7-5-4-6-8-17/h6-14,17,22H,15-16H2,1-5H3;4-12,19H,13-15H2,1-3H3/t22-;19-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 757.97 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159165454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).