2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate

C33H42N2O8 — CID 134880382

IUPAC2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)O[C@@H](c1ccccc1)C(C)(C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OCC)c1ccccc1
InChIInChI=1S/C33H42N2O8/c1-5-40-31(38)34-21-13-19-25(34)29(36)42-27(23-15-9-7-10-16-23)33(3,4)28(24-17-11-8-12-18-24)43-30(37)26-20-14-22-35(26)32(39)41-6-2/h7-12,15-18,25-28H,5-6,13-14,19-22H2,1-4H3/t25-,26-,27-,28-/m0/s1
InChIKeyLZQYONILSOOBSK-LJWNLINESA-N
MW594.71 g/mol
LogP5.82
Rot. Bonds10

About 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 134880382) has the molecular formula C33H42N2O8 and a molecular weight of 594.71 g/mol. Its IUPAC name is 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID134880382
Molecular FormulaC33H42N2O8
Molecular Weight594.71 g/mol
Exact Mass594.29
IUPAC Name2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)N1CCC[C@H]1C(=O)O[C@@H](c1ccccc1)C(C)(C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OCC)c1ccccc1
InChIInChI=1S/C33H42N2O8/c1-5-40-31(38)34-21-13-19-25(34)29(36)42-27(23-15-9-7-10-16-23)33(3,4)28(24-17-11-8-12-18-24)43-30(37)26-20-14-22-35(26)32(39)41-6-2/h7-12,15-18,25-28H,5-6,13-14,19-22H2,1-4H3/t25-,26-,27-,28-/m0/s1
InChIKeyLZQYONILSOOBSK-LJWNLINESA-N
XLogP5.82
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
CID 138971514
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082

Frequently Asked Questions

What is the IUPAC name of 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 134880382) is 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate is CCOC(=O)N1CCC[C@H]1C(=O)O[C@@H](c1ccccc1)C(C)(C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)OCC)c1ccccc1.
What is the InChIKey of 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is LZQYONILSOOBSK-LJWNLINESA-N. The full InChI is InChI=1S/C33H42N2O8/c1-5-40-31(38)34-21-13-19-25(34)29(36)42-27(23-15-9-7-10-16-23)33(3,4)28(24-17-11-8-12-18-24)43-30(37)26-20-14-22-35(26)32(39)41-6-2/h7-12,15-18,25-28H,5-6,13-14,19-22H2,1-4H3/t25-,26-,27-,28-/m0/s1.
What are the key properties of 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 594.71 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1S,3S)-3-[(2S)-1-ethoxycarbonylpyrrolidine-2-carbonyl]oxy-2,2-dimethyl-1,3-diphenylpropyl] 1-O-ethyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134880382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).