4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate

C22H25NO6S — CID 122234388

IUPAC4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2cccs2)N[C@@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-4-28-20(25)22(21(26)29-5-2)16(14-10-7-6-8-11-14)17(19(24)27-3)23-18(22)15-12-9-13-30-15/h6-13,16-18,23H,4-5H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyATMATPFKENNSNH-RCCFBDPRSA-N
MW431.51 g/mol
LogP2.83
Rot. Bonds7

About 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate

4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate (PubChem CID 122234388) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate.

Molecular Properties

Compound Name4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
PubChem CID122234388
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2cccs2)N[C@@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C22H25NO6S/c1-4-28-20(25)22(21(26)29-5-2)16(14-10-7-6-8-11-14)17(19(24)27-3)23-18(22)15-12-9-13-30-15/h6-13,16-18,23H,4-5H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyATMATPFKENNSNH-RCCFBDPRSA-N
XLogP2.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
4-O-ethyl 2-O-methyl (2S,3S,4S,5R)-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 15195778
ethyl (1S,3S,3aS,6aS)-5-methyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320487
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
ethyl (1S,3S,3aS,6aR)-5-ethyl-4,6-dioxo-3-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401566
dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
CID 102097789
ethyl (2R,3S)-4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepine-3-carboxylate
CID 10314786
diethyl (4S,6R,7S)-2-methyl-5-oxo-7-phenyl-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51887321
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
4-O,4-O'-diethyl 2-O-methyl (2R,5R)-3-(2,2-diphenylethenylidene)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 53387142
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053

Frequently Asked Questions

What is the IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate?
The IUPAC name of 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate (CID 122234388) is 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate.
What is the SMILES notation for 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate?
The canonical SMILES for 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2cccs2)N[C@@H](C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate?
The InChIKey is ATMATPFKENNSNH-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-28-20(25)22(21(26)29-5-2)16(14-10-7-6-8-11-14)17(19(24)27-3)23-18(22)15-12-9-13-30-15/h6-13,16-18,23H,4-5H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate?
4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate is sourced from PubChem (CID 122234388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).