methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate

C26H25NO2 — CID 162402066

IUPACmethyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\CC[C@@H](c2ccccc2)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c1-29-26(28)25(22-15-9-4-10-16-22)24-18-17-23(21-13-7-3-8-14-21)27(24)19-20-11-5-2-6-12-20/h2-16,23H,17-19H2,1H3/b25-24+/t23-/m0/s1
InChIKeyCLAOSXDVMZOIGQ-BJAIWJEPSA-N
MW383.49 g/mol
LogP5.61
Rot. Bonds5

About methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate

methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate (PubChem CID 162402066) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
PubChem CID162402066
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\CC[C@@H](c2ccccc2)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO2/c1-29-26(28)25(22-15-9-4-10-16-22)24-18-17-23(21-13-7-3-8-14-21)27(24)19-20-11-5-2-6-12-20/h2-16,23H,17-19H2,1H3/b25-24+/t23-/m0/s1
InChIKeyCLAOSXDVMZOIGQ-BJAIWJEPSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
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Methyl 2-(dibenzylamino)-2-phenylacetate
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methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
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Methyl 4-[(2-methyl-4,4-diphenylpyrrolidin-1-yl)methyl]benzoate
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ethyl (Z)-3-(benzhydrylamino)-2-phenylprop-2-enoate
CID 118155637
Methyl (3,5-difluorophenyl)[1-(diphenylmethyl)azetidin-3-ylidene]acetate
CID 57559921
methyl (2E)-2-(2-benzyl-3-oxoisoindol-1-ylidene)-2-(4-fluorophenyl)acetate
CID 163364064
methyl (2E)-2-(1-benzylpyrrolidin-2-ylidene)-2-phenylacetate
CID 11098844

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate (CID 162402066) is methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1\CC[C@@H](c2ccccc2)N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The InChIKey is CLAOSXDVMZOIGQ-BJAIWJEPSA-N. The full InChI is InChI=1S/C26H25NO2/c1-29-26(28)25(22-15-9-4-10-16-22)24-18-17-23(21-13-7-3-8-14-21)27(24)19-20-11-5-2-6-12-20/h2-16,23H,17-19H2,1H3/b25-24+/t23-/m0/s1.
What are the key properties of methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate has a molecular weight of 383.49 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(5S)-1-benzyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 162402066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).