trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate

C23H25NO6 — CID 134924301

IUPACtrimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)C1C(c2ccccc2)N(Cc2ccccc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C23H25NO6/c1-28-21(25)17-18(22(26)29-2)20(23(27)30-3)24(14-15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-20H,14H2,1-3H3/t17?,18-,19?,20+/m0/s1
InChIKeyXXVTWSWDABVGCE-ZUPWUQBJSA-N
MW411.45 g/mol
LogP2.36
Rot. Bonds6

About trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate

trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 134924301) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID134924301
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nametrimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)C1C(c2ccccc2)N(Cc2ccccc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C23H25NO6/c1-28-21(25)17-18(22(26)29-2)20(23(27)30-3)24(14-15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-20H,14H2,1-3H3/t17?,18-,19?,20+/m0/s1
InChIKeyXXVTWSWDABVGCE-ZUPWUQBJSA-N
XLogP2.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

9a-O-ethyl 1-O,2-O-dimethyl (1S,2R,3S,8aS,9aR)-7-oxo-3-[4-(trifluoromethyl)phenyl]-2,3,5,8,8a,9-hexahydro-1H-cyclopenta[f]indolizine-1,2,9a-tricarboxylate
CID 71560636
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945217
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 134954677
3-O,4-O-diethyl 2-O-methyl (2S,3R,4S,5R)-5-(4-fluorophenyl)-2-methylpyrrolidine-2,3,4-tricarboxylate
CID 134954681
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-3,5-diphenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957509
4-O-ethyl 2-O-methyl (2S,3S,4R,5S)-5-(3-methylphenyl)-3-phenyl-4-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134957510
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135006217
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-2-prop-2-enyl-1-prop-2-ynyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3,4-tricarboxylate
CID 135072898
dimethyl (2S,4S,5R)-5-naphthalen-2-ylpyrrolidine-2,4-dicarboxylate
CID 12012187
trimethyl (2S,3S,4S,5R)-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 12012190
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (CID 134924301) is trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is COC(=O)C1C(c2ccccc2)N(Cc2ccccc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is XXVTWSWDABVGCE-ZUPWUQBJSA-N. The full InChI is InChI=1S/C23H25NO6/c1-28-21(25)17-18(22(26)29-2)20(23(27)30-3)24(14-15-10-6-4-7-11-15)19(17)16-12-8-5-9-13-16/h4-13,17-20H,14H2,1-3H3/t17?,18-,19?,20+/m0/s1.
What are the key properties of trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 134924301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).