ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

C29H27N3O7S — CID 71768021

IUPACethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESC=C[C@]1(c2ccc(OC)cc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C29H27N3O7S/c1-4-28(22-11-15-24(38-3)16-12-22)20-31(40(36,37)25-17-13-23(14-18-25)32(34)35)26(21-9-7-6-8-10-21)29(28,19-30)27(33)39-5-2/h4,6-18,26H,1,5,20H2,2-3H3/t26-,28+,29+/m0/s1
InChIKeyZWFZZFREDYAROA-WIIGKZCBSA-N
MW561.62 g/mol
LogP4.55
Rot. Bonds9

About ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate

ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (PubChem CID 71768021) has the molecular formula C29H27N3O7S and a molecular weight of 561.62 g/mol. Its IUPAC name is ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
PubChem CID71768021
Molecular FormulaC29H27N3O7S
Molecular Weight561.62 g/mol
Exact Mass561.16
IUPAC Nameethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
SMILESC=C[C@]1(c2ccc(OC)cc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)[C@]1(C#N)C(=O)OCC
InChIInChI=1S/C29H27N3O7S/c1-4-28(22-11-15-24(38-3)16-12-22)20-31(40(36,37)25-17-13-23(14-18-25)32(34)35)26(21-9-7-6-8-10-21)29(28,19-30)27(33)39-5-2/h4,6-18,26H,1,5,20H2,2-3H3/t26-,28+,29+/m0/s1
InChIKeyZWFZZFREDYAROA-WIIGKZCBSA-N
XLogP4.55
TPSA139.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate (CID 71768021) is ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is C=C[C@]1(c2ccc(OC)cc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)[C@]1(C#N)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is ZWFZZFREDYAROA-WIIGKZCBSA-N. The full InChI is InChI=1S/C29H27N3O7S/c1-4-28(22-11-15-24(38-3)16-12-22)20-31(40(36,37)25-17-13-23(14-18-25)32(34)35)26(21-9-7-6-8-10-21)29(28,19-30)27(33)39-5-2/h4,6-18,26H,1,5,20H2,2-3H3/t26-,28+,29+/m0/s1.
What are the key properties of ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate?
ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 561.62 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4R)-3-cyano-4-ethenyl-4-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 71768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).