3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate

C13H18N2O6S — CID 54106765

IUPAC3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)20-12(19)14-7-22-6-8(14)11(18)21-15-9(16)4-5-10(15)17/h4-5,8,16-17H,6-7H2,1-3H3/t8-/m0/s1
InChIKeyNEHKEAAEZLHTBQ-QMMMGPOBSA-N
MW330.36 g/mol
LogP1.16
Rot. Bonds2

About 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 54106765) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID54106765
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)20-12(19)14-7-22-6-8(14)11(18)21-15-9(16)4-5-10(15)17/h4-5,8,16-17H,6-7H2,1-3H3/t8-/m0/s1
InChIKeyNEHKEAAEZLHTBQ-QMMMGPOBSA-N
XLogP1.16
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91291927
(2S)-2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
CID 53960483
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54054803
1-O-tert-butyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 54165114
(2,5-Dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54227808
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 54288179
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54507553
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54529611
(2,5-Dihydroxypyrrol-1-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54529612

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate (CID 54106765) is 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)On1c(O)ccc1O.
What is the InChIKey of 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is NEHKEAAEZLHTBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-13(2,3)20-12(19)14-7-22-6-8(14)11(18)21-15-9(16)4-5-10(15)17/h4-5,8,16-17H,6-7H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 330.36 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) (4R)-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 54106765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).