1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate

C17H28N2O7 — CID 56602093

IUPAC1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](CCN)(C(=O)OCC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O7/c1-6-24-12(20)11-10-17(8-9-18,14(22)25-7-2)13(21)19(11)15(23)26-16(3,4)5/h11H,6-10,18H2,1-5H3/t11-,17-/m0/s1
InChIKeyXSEQELFOTUCDDY-GTNSWQLSSA-N
MW372.42 g/mol
LogP0.98
Rot. Bonds6

About 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate (PubChem CID 56602093) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
PubChem CID56602093
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](CCN)(C(=O)OCC)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O7/c1-6-24-12(20)11-10-17(8-9-18,14(22)25-7-2)13(21)19(11)15(23)26-16(3,4)5/h11H,6-10,18H2,1-5H3/t11-,17-/m0/s1
InChIKeyXSEQELFOTUCDDY-GTNSWQLSSA-N
XLogP0.98
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.98
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

1-O,4-O-ditert-butyl 2-O-ethyl (2S)-4-(3-chloropropyl)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 102352512
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
6-O-tert-butyl 5-O-ethyl (3S,5R)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 89319904
6-O-tert-butyl 5-O-ethyl (5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylate
CID 87802774
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-O-tert-butyl 2-O-methyl (2S)-4,4-bis(but-3-enyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11291081
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate (CID 56602093) is 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate is CCOC(=O)[C@@H]1C[C@](CCN)(C(=O)OCC)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
The InChIKey is XSEQELFOTUCDDY-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-6-24-12(20)11-10-17(8-9-18,14(22)25-7-2)13(21)19(11)15(23)26-16(3,4)5/h11H,6-10,18H2,1-5H3/t11-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate has a molecular weight of 372.42 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4S)-4-(2-aminoethyl)-5-oxopyrrolidine-1,2,4-tricarboxylate is sourced from PubChem (CID 56602093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).