2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate

C17H21NO6 — CID 101464485

IUPAC2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,11-14,18H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyPLFGGEUMFOHTJU-XJFOESAGSA-N
MW335.36 g/mol
LogP0.84
Rot. Bonds5

About 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate

2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 101464485) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID101464485
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,11-14,18H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyPLFGGEUMFOHTJU-XJFOESAGSA-N
XLogP0.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
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
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
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945218
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 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate (CID 101464485) is 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is PLFGGEUMFOHTJU-XJFOESAGSA-N. The full InChI is InChI=1S/C17H21NO6/c1-4-24-17(21)14-12(16(20)23-3)11(15(19)22-2)13(18-14)10-8-6-5-7-9-10/h5-9,11-14,18H,4H2,1-3H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (2R,3S,4R,5S)-5-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 101464485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).