(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate

C11H16N2O6 — CID 90944100

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate
SMILESCC(C)(C)NC(=O)OCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H16N2O6/c1-11(2,3)12-10(17)18-6-9(16)19-13-7(14)4-5-8(13)15/h4-5,14-15H,6H2,1-3H3,(H,12,17)
InChIKeyRKZYQHLTWRKEQX-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.38
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate

(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate (PubChem CID 90944100) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate
PubChem CID90944100
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate
SMILESCC(C)(C)NC(=O)OCC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H16N2O6/c1-11(2,3)12-10(17)18-6-9(16)19-13-7(14)4-5-8(13)15/h4-5,14-15H,6H2,1-3H3,(H,12,17)
InChIKeyRKZYQHLTWRKEQX-UHFFFAOYSA-N
XLogP0.38
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate (CID 90944100) is (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate is CC(C)(C)NC(=O)OCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate?
The InChIKey is RKZYQHLTWRKEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-11(2,3)12-10(17)18-6-9(16)19-13-7(14)4-5-8(13)15/h4-5,14-15H,6H2,1-3H3,(H,12,17).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate?
(2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate has a molecular weight of 272.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-(tert-butylcarbamoyloxy)acetate is sourced from PubChem (CID 90944100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).