methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

C22H26N2O5 — CID 169096901

IUPACmethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
InChIInChI=1S/C22H26N2O5/c1-5-29-17-13-11-15(12-14-17)18-21(2,20(25)28-4)23-19(22(18,3)24(26)27)16-9-7-6-8-10-16/h6-14,18-19,23H,5H2,1-4H3/t18-,19+,21+,22+/m1/s1
InChIKeyLVSHUYCCOPBIHN-WAGURGNTSA-N
MW398.46 g/mol
LogP3.48
Rot. Bonds6

About methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 169096901) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID169096901
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
InChIInChI=1S/C22H26N2O5/c1-5-29-17-13-11-15(12-14-17)18-21(2,20(25)28-4)23-19(22(18,3)24(26)27)16-9-7-6-8-10-16/h6-14,18-19,23H,5H2,1-4H3/t18-,19+,21+,22+/m1/s1
InChIKeyLVSHUYCCOPBIHN-WAGURGNTSA-N
XLogP3.48
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.48
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'}

Analyze methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 169096901) is methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is LVSHUYCCOPBIHN-WAGURGNTSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-29-17-13-11-15(12-14-17)18-21(2,20(25)28-4)23-19(22(18,3)24(26)27)16-9-7-6-8-10-16/h6-14,18-19,23H,5H2,1-4H3/t18-,19+,21+,22+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-3-(4-ethoxyphenyl)-2,4-dimethyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 169096901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).