1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate

C20H30BrNO6 — CID 15227003

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@@]2(CCCCBr)C=C(C)C(=O)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO6/c1-13-12-20(27-16(13)23,10-6-7-11-21)15-9-8-14(17(24)26-5)22(15)18(25)28-19(2,3)4/h12,14-15H,6-11H2,1-5H3/t14-,15+,20+/m0/s1
InChIKeyMGLWCWDJLWOLJP-BXTJHSDWSA-N
MW460.37 g/mol
LogP3.73
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 15227003) has the molecular formula C20H30BrNO6 and a molecular weight of 460.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID15227003
Molecular FormulaC20H30BrNO6
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@@]2(CCCCBr)C=C(C)C(=O)O2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO6/c1-13-12-20(27-16(13)23,10-6-7-11-21)15-9-8-14(17(24)26-5)22(15)18(25)28-19(2,3)4/h12,14-15H,6-11H2,1-5H3/t14-,15+,20+/m0/s1
InChIKeyMGLWCWDJLWOLJP-BXTJHSDWSA-N
XLogP3.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate (CID 15227003) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@H]([C@@]2(CCCCBr)C=C(C)C(=O)O2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MGLWCWDJLWOLJP-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H30BrNO6/c1-13-12-20(27-16(13)23,10-6-7-11-21)15-9-8-14(17(24)26-5)22(15)18(25)28-19(2,3)4/h12,14-15H,6-11H2,1-5H3/t14-,15+,20+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 460.37 g/mol, XLogP of 3.73, 6 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-methyl (2S,5R)-5-[(2R)-2-(4-bromobutyl)-4-methyl-5-oxofuran-2-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15227003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).