4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate

C24H26ClNO6 — CID 102132887

IUPAC4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1
InChIInChI=1S/C24H26ClNO6/c1-4-31-22(28)24(23(29)32-5-2)18(15-11-13-17(25)14-12-15)19(21(27)30-3)26-20(24)16-9-7-6-8-10-16/h6-14,18-20,26H,4-5H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyPSLWWXCVQWTQHJ-AABGKKOBSA-N
MW459.93 g/mol
LogP3.42
Rot. Bonds7

About 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate

4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate (PubChem CID 102132887) has the molecular formula C24H26ClNO6 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
PubChem CID102132887
Molecular FormulaC24H26ClNO6
Molecular Weight459.93 g/mol
Exact Mass459.14
IUPAC Name4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1
InChIInChI=1S/C24H26ClNO6/c1-4-31-22(28)24(23(29)32-5-2)18(15-11-13-17(25)14-12-15)19(21(27)30-3)26-20(24)16-9-7-6-8-10-16/h6-14,18-20,26H,4-5H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyPSLWWXCVQWTQHJ-AABGKKOBSA-N
XLogP3.42
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.42
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'}

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Related Compounds

4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
CID 122234388
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
CID 177399961
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 102097789
4-O-ethyl 2-O-methyl (2R,3R,4S,5S)-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 102590884
4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 53387142
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772

Frequently Asked Questions

What is the IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate (CID 102132887) is 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate.
What is the SMILES notation for 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The canonical SMILES for 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)N[C@H]1c1ccccc1.
What is the InChIKey of 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
The InChIKey is PSLWWXCVQWTQHJ-AABGKKOBSA-N. The full InChI is InChI=1S/C24H26ClNO6/c1-4-31-22(28)24(23(29)32-5-2)18(15-11-13-17(25)14-12-15)19(21(27)30-3)26-20(24)16-9-7-6-8-10-16/h6-14,18-20,26H,4-5H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate?
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate has a molecular weight of 459.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate is sourced from PubChem (CID 102132887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).