ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate

C20H20Cl2N2O5 — CID 11144659

IUPACethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-3-29-20(25)18-16(11-4-7-13(28-2)8-5-11)19(24(26)27)17(23-18)14-9-6-12(21)10-15(14)22/h4-10,16-19,23H,3H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyWNXREIFWHRKXEM-XWSJACJDSA-N
MW439.30 g/mol
LogP4.01
Rot. Bonds6

About ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 11144659) has the molecular formula C20H20Cl2N2O5 and a molecular weight of 439.30 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
PubChem CID11144659
Molecular FormulaC20H20Cl2N2O5
Molecular Weight439.30 g/mol
Exact Mass438.07
IUPAC Nameethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H20Cl2N2O5/c1-3-29-20(25)18-16(11-4-7-13(28-2)8-5-11)19(24(26)27)17(23-18)14-9-6-12(21)10-15(14)22/h4-10,16-19,23H,3H2,1-2H3/t16-,17+,18+,19+/m1/s1
InChIKeyWNXREIFWHRKXEM-XWSJACJDSA-N
XLogP4.01
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate (CID 11144659) is ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccc(Cl)cc2Cl)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is WNXREIFWHRKXEM-XWSJACJDSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5/c1-3-29-20(25)18-16(11-4-7-13(28-2)8-5-11)19(24(26)27)17(23-18)14-9-6-12(21)10-15(14)22/h4-10,16-19,23H,3H2,1-2H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 439.30 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5S)-5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 11144659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).