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

C27H34N2O5 — CID 177436747

IUPACdimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate
SMILESCC[C@@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C27H34N2O5/c1-4-20(24(26(30)32-2)27(31)33-3)18-28-29-17-11-16-23(29)19-34-25(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,23-25H,4,11,16-17,19H2,1-3H3/b28-18+/t20-,23-/m0/s1
InChIKeyYDLMJPFJCQJLRO-ZQBMMSFUSA-N
MW466.58 g/mol
LogP4.23
Rot. Bonds11

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

dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate (PubChem CID 177436747) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate
PubChem CID177436747
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namedimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate
SMILESCC[C@@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C27H34N2O5/c1-4-20(24(26(30)32-2)27(31)33-3)18-28-29-17-11-16-23(29)19-34-25(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,23-25H,4,11,16-17,19H2,1-3H3/b28-18+/t20-,23-/m0/s1
InChIKeyYDLMJPFJCQJLRO-ZQBMMSFUSA-N
XLogP4.23
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.23
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
2-O-benzyl 3-O-ethyl (3S,4R)-4-phenyl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 16103871
(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]-2-methylbutanoate
CID 139988511
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
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-yl]propanedioate
CID 11419610
(E,2S)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-3-phenylmethoxypropan-1-imine
CID 11484966
dimethyl 2-[(1E,2R)-1-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-4-phenylbutan-2-yl]propanedioate
CID 12014703
methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate
CID 100916996

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate (CID 177436747) is dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate is CC[C@@H](/C=N/N1CCC[C@H]1COC(c1ccccc1)c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate?
The InChIKey is YDLMJPFJCQJLRO-ZQBMMSFUSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-20(24(26(30)32-2)27(31)33-3)18-28-29-17-11-16-23(29)19-34-25(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,18,20,23-25H,4,11,16-17,19H2,1-3H3/b28-18+/t20-,23-/m0/s1.
What are the key properties of dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate?
dimethyl 2-[(1E,2R)-1-[(2S)-2-(benzhydryloxymethyl)pyrrolidin-1-yl]iminobutan-2-yl]propanedioate has a molecular weight of 466.58 g/mol, XLogP of 4.23, 11 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]iminobutan-2-yl]propanedioate is sourced from PubChem (CID 177436747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).