(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate

C12H18N2O6 — CID 91304172

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate
SMILESCC(C)(C)NC(=O)OCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)13-11(18)19-7-6-10(17)20-14-8(15)4-5-9(14)16/h4-5,15-16H,6-7H2,1-3H3,(H,13,18)
InChIKeyNPJJUQHSJPNYTF-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.77
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate (PubChem CID 91304172) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate
PubChem CID91304172
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate
SMILESCC(C)(C)NC(=O)OCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H18N2O6/c1-12(2,3)13-11(18)19-7-6-10(17)20-14-8(15)4-5-9(14)16/h4-5,15-16H,6-7H2,1-3H3,(H,13,18)
InChIKeyNPJJUQHSJPNYTF-UHFFFAOYSA-N
XLogP0.77
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.77
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) 3-(tert-butylcarbamoyloxy)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate (CID 91304172) is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate is CC(C)(C)NC(=O)OCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate?
The InChIKey is NPJJUQHSJPNYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-12(2,3)13-11(18)19-7-6-10(17)20-14-8(15)4-5-9(14)16/h4-5,15-16H,6-7H2,1-3H3,(H,13,18).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxy)propanoate has a molecular weight of 286.28 g/mol, XLogP of 0.77, 4 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) 3-(tert-butylcarbamoyloxy)propanoate is sourced from PubChem (CID 91304172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).