1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate

C13H21NO6 — CID 11066084

IUPAC1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyIBFGGAQUXJGPAC-DTORHVGOSA-N
MW287.31 g/mol
LogP1.10
Rot. Bonds2

About 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate

1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate (PubChem CID 11066084) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate
PubChem CID11066084
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h8-9H,6-7H2,1-5H3/t8-,9+
InChIKeyIBFGGAQUXJGPAC-DTORHVGOSA-N
XLogP1.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 10868485
1-(1,1-Dimethylethyl) 2-methyl 3-oxo-1,2-pyrrolidinedicarboxylate
CID 14729252
Boc-L-Pro-Ome
CID 1277666
1-tert-butyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10988485
Boc-DL-Proline ethyl ester
CID 12195585
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
1-tert-Butyl 2-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 59436426

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate (CID 11066084) is 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate is COC(=O)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate?
The InChIKey is IBFGGAQUXJGPAC-DTORHVGOSA-N. The full InChI is InChI=1S/C13H21NO6/c1-13(2,3)20-12(17)14-8(10(15)18-4)6-7-9(14)11(16)19-5/h8-9H,6-7H2,1-5H3/t8-,9+.
What are the key properties of 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate?
1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,5-O-dimethyl (2R,5S)-pyrrolidine-1,2,5-tricarboxylate is sourced from PubChem (CID 11066084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).