1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate

C12H17NO6 — CID 54537662

IUPAC1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c1-12(2,3)18-10(16)6-7-11(17)19-13-8(14)4-5-9(13)15/h4-5,14-15H,6-7H2,1-3H3
InChIKeyZAYFAUUHMDUANE-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.98
Rot. Bonds4

About 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate

1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate (PubChem CID 54537662) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
PubChem CID54537662
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c1-12(2,3)18-10(16)6-7-11(17)19-13-8(14)4-5-9(13)15/h4-5,14-15H,6-7H2,1-3H3
InChIKeyZAYFAUUHMDUANE-UHFFFAOYSA-N
XLogP0.98
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate (CID 54537662) is 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate is CC(C)(C)OC(=O)CCC(=O)On1c(O)ccc1O.
What is the InChIKey of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The InChIKey is ZAYFAUUHMDUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-12(2,3)18-10(16)6-7-11(17)19-13-8(14)4-5-9(13)15/h4-5,14-15H,6-7H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate has a molecular weight of 271.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate is sourced from PubChem (CID 54537662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).