dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate

C33H38N2O5 — CID 177383596

IUPACdimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-38-32(36)30(33(37)39-2)28(21-20-25-13-6-3-7-14-25)23-34-35-22-12-19-29(35)24-40-31(26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28-31H,12,19-22,24H2,1-2H3/b34-23+/t28-,29-/m0/s1
InChIKeyTZRQTNLFVLVMRC-ATVQDJJESA-N
MW542.68 g/mol
LogP5.45
Rot. Bonds13

About dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate

dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate (PubChem CID 177383596) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
PubChem CID177383596
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Namedimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C33H38N2O5/c1-38-32(36)30(33(37)39-2)28(21-20-25-13-6-3-7-14-25)23-34-35-22-12-19-29(35)24-40-31(26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28-31H,12,19-22,24H2,1-2H3/b34-23+/t28-,29-/m0/s1
InChIKeyTZRQTNLFVLVMRC-ATVQDJJESA-N
XLogP5.45
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate
CID 10939763
benzyl (2S)-1-[2-[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]oxy-2-oxoethyl]pyrrolidine-2-carboxylate
CID 117693741
dimethyl 2-[(1E,2S)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-3-methylbutan-2-yl]propanedioate
CID 11005341
dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-(3-phenylphenyl)ethyl]propanedioate
CID 11093149
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
CID 11419610
dimethyl 2-[(1S,2E)-2-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate
CID 12014702
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
CID 12014703
2-O-benzyl 3-O-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl] (3S,4R)-4-phenyl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 16103863
dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-naphthalen-2-ylethyl]propanedioate
CID 177392861
dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate
CID 177436747
dimethyl 2-[(1S,2E)-2-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-1-phenylethyl]propanedioate
CID 177483767
dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
CID 177522027

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate (CID 177383596) is dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)CCc1ccccc1.
What is the InChIKey of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
The InChIKey is TZRQTNLFVLVMRC-ATVQDJJESA-N. The full InChI is InChI=1S/C33H38N2O5/c1-38-32(36)30(33(37)39-2)28(21-20-25-13-6-3-7-14-25)23-34-35-22-12-19-29(35)24-40-31(26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,23,28-31H,12,19-22,24H2,1-2H3/b34-23+/t28-,29-/m0/s1.
What are the key properties of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate?
dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate has a molecular weight of 542.68 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate is sourced from PubChem (CID 177383596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).