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

C26H34N2O3 — CID 143834441

IUPACtert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCN(C)CC1C[C@@H](CCc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-23(17-22(24(28)29)18-27(4)5)16-13-19-11-14-21(15-12-19)20-9-7-6-8-10-20/h6-12,14-15,22-23H,13,16-18H2,1-5H3/t22?,23-/m1/s1
InChIKeyCERCVPMCFXYKLC-OZAIVSQSSA-N
MW422.57 g/mol
LogP5.00
Rot. Bonds6

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

tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 143834441) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID143834441
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nametert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCN(C)CC1C[C@@H](CCc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-23(17-22(24(28)29)18-27(4)5)16-13-19-11-14-21(15-12-19)20-9-7-6-8-10-20/h6-12,14-15,22-23H,13,16-18H2,1-5H3/t22?,23-/m1/s1
InChIKeyCERCVPMCFXYKLC-OZAIVSQSSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
trimethyl-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]methyl]azanium iodide
CID 87521326
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
1-O-tert-butyl 2-O-methyl (2S)-4-[(dimethylamino)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11594589
tert-butyl (5R)-3-[2-(dimethylamino)ethylidene]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 143834416
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(trimethylstannylmethyl)pyrrolidine-1-carboxylate
CID 11061202
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl-[[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]tin
CID 141457227
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate (CID 143834441) is tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate is CN(C)CC1C[C@@H](CCc2ccc(-c3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is CERCVPMCFXYKLC-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2,3)31-25(30)28-23(17-22(24(28)29)18-27(4)5)16-13-19-11-14-21(15-12-19)20-9-7-6-8-10-20/h6-12,14-15,22-23H,13,16-18H2,1-5H3/t22?,23-/m1/s1.
What are the key properties of tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3-[(dimethylamino)methyl]-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143834441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).