trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate

C16H19NO6 — CID 11674165

IUPACtrimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccccc2)NC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-13(18)11-9-12(10-7-5-4-6-8-10)17-16(11,14(19)22-2)15(20)23-3/h4-8,11-12,17H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyOGLJDWAYSDHTDG-NEPJUHHUSA-N
MW321.33 g/mol
LogP0.60
Rot. Bonds4

About trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate

trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate (PubChem CID 11674165) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
PubChem CID11674165
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nametrimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](c2ccccc2)NC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-13(18)11-9-12(10-7-5-4-6-8-10)17-16(11,14(19)22-2)15(20)23-3/h4-8,11-12,17H,9H2,1-3H3/t11-,12+/m1/s1
InChIKeyOGLJDWAYSDHTDG-NEPJUHHUSA-N
XLogP0.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-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

diethyl (3S,5R)-3,5-diphenylpyrrolidine-2,2-dicarboxylate
CID 70676422
methyl (2R,3aS,6aS)-2-phenyl-1,2,3,3a,4,6-hexahydrothieno[3,4-b]pyrrole-6a-carboxylate
CID 134925362
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
methyl 5-phenylpyrrolidine-2-carboxylate
CID 67257959
dimethyl 5,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 134612623
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
methyl 4-phenylimidazolidine-2-carboxylate
CID 121274928
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (3R,5R)-5-methoxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 121003145
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338

Frequently Asked Questions

What is the IUPAC name of trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate?
The IUPAC name of trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate (CID 11674165) is trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate?
The canonical SMILES for trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate is COC(=O)[C@H]1C[C@@H](c2ccccc2)NC1(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate?
The InChIKey is OGLJDWAYSDHTDG-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-13(18)11-9-12(10-7-5-4-6-8-10)17-16(11,14(19)22-2)15(20)23-3/h4-8,11-12,17H,9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate?
trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate has a molecular weight of 321.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S,5S)-5-phenylpyrrolidine-2,2,3-tricarboxylate is sourced from PubChem (CID 11674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).