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

C19H32N4O6 — CID 131743752

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCO)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O6/c1-19(2,3)29-18(26)23-12-15(10-16(23)17(25)27-4)28-13-14-11-22(21-20-14)8-6-5-7-9-24/h11,15-16,24H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyJKVVTUWEALTFHQ-CVEARBPZSA-N
MW412.49 g/mol
LogP1.51
Rot. Bonds9

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

1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 131743752) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID131743752
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCO)nn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O6/c1-19(2,3)29-18(26)23-12-15(10-16(23)17(25)27-4)28-13-14-11-22(21-20-14)8-6-5-7-9-24/h11,15-16,24H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyJKVVTUWEALTFHQ-CVEARBPZSA-N
XLogP1.51
TPSA116.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate (CID 131743752) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)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-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OCc2cn(CCCCCO)nn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JKVVTUWEALTFHQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-19(2,3)29-18(26)23-12-15(10-16(23)17(25)27-4)28-13-14-11-22(21-20-14)8-6-5-7-9-24/h11,15-16,24H,5-10,12-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 131743752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).