tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C22H27N5O5 — CID 90045236

IUPACtert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CO)ccc21
InChIInChI=1S/C22H27N5O5/c1-22(2,3)31-21(30)26-10-4-5-15(26)12-27-17-7-6-14(13-28)11-16(17)24-20(27)25-19(29)18-8-9-23-32-18/h6-9,11,15,28H,4-5,10,12-13H2,1-3H3,(H,24,25,29)/t15-/m1/s1
InChIKeyMGMPRGZQENINSB-OAHLLOKOSA-N
MW441.49 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90045236) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90045236
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Nametert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CO)ccc21
InChIInChI=1S/C22H27N5O5/c1-22(2,3)31-21(30)26-10-4-5-15(26)12-27-17-7-6-14(13-28)11-16(17)24-20(27)25-19(29)18-8-9-23-32-18/h6-9,11,15,28H,4-5,10,12-13H2,1-3H3,(H,24,25,29)/t15-/m1/s1
InChIKeyMGMPRGZQENINSB-OAHLLOKOSA-N
XLogP3.17
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 90045236) is tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CO)ccc21.
What is the InChIKey of tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MGMPRGZQENINSB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-22(2,3)31-21(30)26-10-4-5-15(26)12-27-17-7-6-14(13-28)11-16(17)24-20(27)25-19(29)18-8-9-23-32-18/h6-9,11,15,28H,4-5,10,12-13H2,1-3H3,(H,24,25,29)/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[5-(hydroxymethyl)-2-(1,2-oxazole-5-carbonylamino)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90045236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).