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

C17H21NO6 — CID 14004765

IUPACtrimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,11-13,18H,1-4H3/t11-,12-,13-,17-/m1/s1
InChIKeyCLCONKAZEYBTDE-HPTBWKMGSA-N
MW335.36 g/mol
LogP0.84
Rot. Bonds4

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

trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 14004765) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID14004765
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nametrimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,11-13,18H,1-4H3/t11-,12-,13-,17-/m1/s1
InChIKeyCLCONKAZEYBTDE-HPTBWKMGSA-N
XLogP0.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
diethyl (3R,4R,5S)-5-(2-fluorophenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 135005936
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
(2S,5S)-Methyl 5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 86767615
CID 90886506
CID 90886506
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945190
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-5-(2-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945191
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

Frequently Asked Questions

What is the IUPAC name of trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate (CID 14004765) is trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@H]1[C@@H](c2ccccc2)N[C@@](C)(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is CLCONKAZEYBTDE-HPTBWKMGSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(16(21)24-4)12(15(20)23-3)11(14(19)22-2)13(18-17)10-8-6-5-7-9-10/h5-9,11-13,18H,1-4H3/t11-,12-,13-,17-/m1/s1.
What are the key properties of trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2R,3S,4R,5S)-2-methyl-5-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 14004765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).