dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate

C26H32N2O5 — CID 11419610

IUPACdimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O5/c1-19(23(24(29)31-2)25(30)32-3)18-27-28-17-11-16-22(28)26(33-4,20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22-23H,11,16-17H2,1-4H3/b27-18+/t19-,22-/m0/s1
InChIKeyRQVBUDFANDMOCR-WRNVMTIGSA-N
MW452.55 g/mol
LogP3.63
Rot. Bonds9

About dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate

dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate (PubChem CID 11419610) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
PubChem CID11419610
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Namedimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](C)/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H32N2O5/c1-19(23(24(29)31-2)25(30)32-3)18-27-28-17-11-16-22(28)26(33-4,20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22-23H,11,16-17H2,1-4H3/b27-18+/t19-,22-/m0/s1
InChIKeyRQVBUDFANDMOCR-WRNVMTIGSA-N
XLogP3.63
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.63
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
2-O-benzyl 3-O-tert-butyl (3S,4R)-4-phenyl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 16103862
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-3-phenylmethoxypropan-1-imine
CID 11416880
benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate
CID 139988518
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
(E,2S)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-3-phenylmethoxypropan-1-imine
CID 11484966
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
dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
CID 177383596
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate (CID 11419610) is dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](C)/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate?
The InChIKey is RQVBUDFANDMOCR-WRNVMTIGSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-19(23(24(29)31-2)25(30)32-3)18-27-28-17-11-16-22(28)26(33-4,20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-10,12-15,18-19,22-23H,11,16-17H2,1-4H3/b27-18+/t19-,22-/m0/s1.
What are the key properties of dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate?
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate has a molecular weight of 452.55 g/mol, XLogP of 3.63, 9 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-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate is sourced from PubChem (CID 11419610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).