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

C18H20N2O6 — CID 135014587

IUPAC2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-4-26-18(23)15-13(17(22)25-3)12(16(21)24-2)14(20-15)11-7-5-10(9-19)6-8-11/h5-8,12-15,20H,4H2,1-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyOLPHZCYQPRWBAQ-GBJTYRQASA-N
MW360.37 g/mol
LogP0.71
Rot. Bonds5

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

2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate (PubChem CID 135014587) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID135014587
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1N[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C18H20N2O6/c1-4-26-18(23)15-13(17(22)25-3)12(16(21)24-2)14(20-15)11-7-5-10(9-19)6-8-11/h5-8,12-15,20H,4H2,1-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyOLPHZCYQPRWBAQ-GBJTYRQASA-N
XLogP0.71
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
diethyl 4-(4-cyanophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 2826223
6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
CID 175118863
2-O-ethyl 4-O-methyl (2S,4S,5R)-5-(4-methylphenyl)pyrrolidine-2,4-dicarboxylate
CID 102082922
4-O-benzyl 2-O-ethyl (2R,3S,4S,5R)-3-[bromo(difluoro)methyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 177452004
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate (CID 135014587) is 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate is CCOC(=O)[C@@H]1N[C@H](c2ccc(C#N)cc2)[C@@H](C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is OLPHZCYQPRWBAQ-GBJTYRQASA-N. The full InChI is InChI=1S/C18H20N2O6/c1-4-26-18(23)15-13(17(22)25-3)12(16(21)24-2)14(20-15)11-7-5-10(9-19)6-8-11/h5-8,12-15,20H,4H2,1-3H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate?
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate has a molecular weight of 360.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 135014587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).