benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate

C25H27NO6 — CID 102416951

IUPACbenzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
SMILESC=C[C@@]1(C=O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C25H27NO6/c1-3-25(18-27)24(2,30)21(14-15-31-16-19-10-6-4-7-11-19)22(28)26(25)23(29)32-17-20-12-8-5-9-13-20/h3-13,18,21,30H,1,14-17H2,2H3/t21-,24-,25-/m0/s1
InChIKeyHFJPTIFUTBIXHW-TUSQITKMSA-N
MW437.49 g/mol
LogP3.26
Rot. Bonds9

About benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate (PubChem CID 102416951) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
PubChem CID102416951
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namebenzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
SMILESC=C[C@@]1(C=O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C25H27NO6/c1-3-25(18-27)24(2,30)21(14-15-31-16-19-10-6-4-7-11-19)22(28)26(25)23(29)32-17-20-12-8-5-9-13-20/h3-13,18,21,30H,1,14-17H2,2H3/t21-,24-,25-/m0/s1
InChIKeyHFJPTIFUTBIXHW-TUSQITKMSA-N
XLogP3.26
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate (CID 102416951) is benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate is C=C[C@@]1(C=O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O.
What is the InChIKey of benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is HFJPTIFUTBIXHW-TUSQITKMSA-N. The full InChI is InChI=1S/C25H27NO6/c1-3-25(18-27)24(2,30)21(14-15-31-16-19-10-6-4-7-11-19)22(28)26(25)23(29)32-17-20-12-8-5-9-13-20/h3-13,18,21,30H,1,14-17H2,2H3/t21-,24-,25-/m0/s1.
What are the key properties of benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,4R)-2-ethenyl-2-formyl-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102416951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).