1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate

C21H34N4O7 — CID 59287059

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(C)=O)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O7/c1-15(26)30-10-8-6-7-9-24-12-16(22-23-24)14-31-17-11-18(19(27)29-5)25(13-17)20(28)32-21(2,3)4/h12,17-18H,6-11,13-14H2,1-5H3/t17-,18+/m1/s1
InChIKeyJPNYLEJJGYBZTH-MSOLQXFVSA-N
MW454.52 g/mol
LogP2.08
Rot. Bonds10

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 59287059) has the molecular formula C21H34N4O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID59287059
Molecular FormulaC21H34N4O7
Molecular Weight454.52 g/mol
Exact Mass454.24
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(C)=O)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N4O7/c1-15(26)30-10-8-6-7-9-24-12-16(22-23-24)14-31-17-11-18(19(27)29-5)25(13-17)20(28)32-21(2,3)4/h12,17-18H,6-11,13-14H2,1-5H3/t17-,18+/m1/s1
InChIKeyJPNYLEJJGYBZTH-MSOLQXFVSA-N
XLogP2.08
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (CID 59287059) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCOC(C)=O)nn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JPNYLEJJGYBZTH-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H34N4O7/c1-15(26)30-10-8-6-7-9-24-12-16(22-23-24)14-31-17-11-18(19(27)29-5)25(13-17)20(28)32-21(2,3)4/h12,17-18H,6-11,13-14H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 454.52 g/mol, XLogP of 2.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59287059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).