(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid

C25H27NO7 — CID 102416946

IUPAC(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C25H27NO7/c1-3-25(22(28)29)24(2,31)20(14-15-32-16-18-10-6-4-7-11-18)21(27)26(25)23(30)33-17-19-12-8-5-9-13-19/h3-13,20,31H,1,14-17H2,2H3,(H,28,29)/t20-,24-,25-/m0/s1
InChIKeyWNYQMPVBQUFODG-OPXMRZJTSA-N
MW453.49 g/mol
LogP3.15
Rot. Bonds9

About (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid

(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid (PubChem CID 102416946) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid
PubChem CID102416946
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O
InChIInChI=1S/C25H27NO7/c1-3-25(22(28)29)24(2,31)20(14-15-32-16-18-10-6-4-7-11-18)21(27)26(25)23(30)33-17-19-12-8-5-9-13-19/h3-13,20,31H,1,14-17H2,2H3,(H,28,29)/t20-,24-,25-/m0/s1
InChIKeyWNYQMPVBQUFODG-OPXMRZJTSA-N
XLogP3.15
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid (CID 102416946) is (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid is C=C[C@@]1(C(=O)O)N(C(=O)OCc2ccccc2)C(=O)[C@H](CCOCc2ccccc2)[C@]1(C)O.
What is the InChIKey of (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WNYQMPVBQUFODG-OPXMRZJTSA-N. The full InChI is InChI=1S/C25H27NO7/c1-3-25(22(28)29)24(2,31)20(14-15-32-16-18-10-6-4-7-11-18)21(27)26(25)23(30)33-17-19-12-8-5-9-13-19/h3-13,20,31H,1,14-17H2,2H3,(H,28,29)/t20-,24-,25-/m0/s1.
What are the key properties of (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid?
(2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 453.49 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-ethenyl-3-hydroxy-3-methyl-5-oxo-1-phenylmethoxycarbonyl-4-(2-phenylmethoxyethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102416946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).