(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate

C16H25N3O8 — CID 91296529

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate
SMILESCNC(=O)OCC(COC(=O)NC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O8/c1-16(2,3)18-15(24)26-9-10(8-25-14(23)17-4)7-13(22)27-19-11(20)5-6-12(19)21/h5-6,10,20-21H,7-9H2,1-4H3,(H,17,23)(H,18,24)
InChIKeyIATWOHDCGSCYFX-UHFFFAOYSA-N
MW387.39 g/mol
LogP0.74
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate

(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate (PubChem CID 91296529) has the molecular formula C16H25N3O8 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate
PubChem CID91296529
Molecular FormulaC16H25N3O8
Molecular Weight387.39 g/mol
Exact Mass387.16
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate
SMILESCNC(=O)OCC(COC(=O)NC(C)(C)C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H25N3O8/c1-16(2,3)18-15(24)26-9-10(8-25-14(23)17-4)7-13(22)27-19-11(20)5-6-12(19)21/h5-6,10,20-21H,7-9H2,1-4H3,(H,17,23)(H,18,24)
InChIKeyIATWOHDCGSCYFX-UHFFFAOYSA-N
XLogP0.74
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate (CID 91296529) is (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate is CNC(=O)OCC(COC(=O)NC(C)(C)C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate?
The InChIKey is IATWOHDCGSCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O8/c1-16(2,3)18-15(24)26-9-10(8-25-14(23)17-4)7-13(22)27-19-11(20)5-6-12(19)21/h5-6,10,20-21H,7-9H2,1-4H3,(H,17,23)(H,18,24).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate has a molecular weight of 387.39 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(tert-butylcarbamoyloxymethyl)-4-(methylcarbamoyloxy)butanoate is sourced from PubChem (CID 91296529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).