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

C27H27NO2 — CID 162402064

IUPACmethyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\CC[C@@](C)(c2ccccc2)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2/c1-27(23-16-10-5-11-17-23)19-18-24(28(27)20-21-12-6-3-7-13-21)25(26(29)30-2)22-14-8-4-9-15-22/h3-17H,18-20H2,1-2H3/b25-24+/t27-/m0/s1
InChIKeyAIWIBIIGIVQXEX-NQICRGAOSA-N
MW397.52 g/mol
LogP5.78
Rot. Bonds5

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

methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate (PubChem CID 162402064) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
PubChem CID162402064
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Namemethyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate
SMILESCOC(=O)/C(=C1\CC[C@@](C)(c2ccccc2)N1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO2/c1-27(23-16-10-5-11-17-23)19-18-24(28(27)20-21-12-6-3-7-13-21)25(26(29)30-2)22-14-8-4-9-15-22/h3-17H,18-20H2,1-2H3/b25-24+/t27-/m0/s1
InChIKeyAIWIBIIGIVQXEX-NQICRGAOSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The IUPAC name of methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate (CID 162402064) is methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate.
What is the SMILES notation for methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The canonical SMILES for methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate is COC(=O)/C(=C1\CC[C@@](C)(c2ccccc2)N1Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
The InChIKey is AIWIBIIGIVQXEX-NQICRGAOSA-N. The full InChI is InChI=1S/C27H27NO2/c1-27(23-16-10-5-11-17-23)19-18-24(28(27)20-21-12-6-3-7-13-21)25(26(29)30-2)22-14-8-4-9-15-22/h3-17H,18-20H2,1-2H3/b25-24+/t27-/m0/s1.
What are the key properties of methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate?
methyl (2E)-2-[(5S)-1-benzyl-5-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate has a molecular weight of 397.52 g/mol, XLogP of 5.78, 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-methyl-5-phenylpyrrolidin-2-ylidene]-2-phenylacetate is sourced from PubChem (CID 162402064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).