tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate

C9H13NO5 — CID 54472893

IUPACtert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5,11-12H,1-3H3
InChIKeyXJNSFIJFUHPWQA-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.26
Rot. Bonds1

About tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate

tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate (PubChem CID 54472893) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
PubChem CID54472893
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Nametert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)On1c(O)ccc1O
InChIInChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5,11-12H,1-3H3
InChIKeyXJNSFIJFUHPWQA-UHFFFAOYSA-N
XLogP1.26
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The IUPAC name of tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate (CID 54472893) is tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate.
What is the SMILES notation for tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The canonical SMILES for tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate is CC(C)(C)OC(=O)On1c(O)ccc1O.
What is the InChIKey of tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate?
The InChIKey is XJNSFIJFUHPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5,11-12H,1-3H3.
What are the key properties of tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate?
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate has a molecular weight of 215.20 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate is sourced from PubChem (CID 54472893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).