methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate

C30H31NO4 — CID 11259936

IUPACmethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](C(=O)OC)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-3-35-28(32)20-19-27-26(29(33)34-2)21-22-31(27)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,26-27H,3,21-22H2,1-2H3/b20-19+/t26-,27-/m0/s1
InChIKeyUARMGELPDLCELH-PDLUNHRISA-N
MW469.58 g/mol
LogP4.96
Rot. Bonds8

About methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate

methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate (PubChem CID 11259936) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate
PubChem CID11259936
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namemethyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@H]1[C@@H](C(=O)OC)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-3-35-28(32)20-19-27-26(29(33)34-2)21-22-31(27)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,26-27H,3,21-22H2,1-2H3/b20-19+/t26-,27-/m0/s1
InChIKeyUARMGELPDLCELH-PDLUNHRISA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate (CID 11259936) is methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate is CCOC(=O)/C=C/[C@H]1[C@@H](C(=O)OC)CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate?
The InChIKey is UARMGELPDLCELH-PDLUNHRISA-N. The full InChI is InChI=1S/C30H31NO4/c1-3-35-28(32)20-19-27-26(29(33)34-2)21-22-31(27)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,26-27H,3,21-22H2,1-2H3/b20-19+/t26-,27-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate?
methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-tritylpyrrolidine-3-carboxylate is sourced from PubChem (CID 11259936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).