(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate

C9H10F3NO5 — CID 90828189

IUPAC(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C9H10F3NO5/c1-8(2,9(10,11)12)17-7(16)18-13-5(14)3-4-6(13)15/h3-4,14-15H,1-2H3
InChIKeyKZMBLQDNFYFRBJ-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.81
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate

(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (PubChem CID 90828189) has the molecular formula C9H10F3NO5 and a molecular weight of 269.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
PubChem CID90828189
Molecular FormulaC9H10F3NO5
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)On1c(O)ccc1O)C(F)(F)F
InChIInChI=1S/C9H10F3NO5/c1-8(2,9(10,11)12)17-7(16)18-13-5(14)3-4-6(13)15/h3-4,14-15H,1-2H3
InChIKeyKZMBLQDNFYFRBJ-UHFFFAOYSA-N
XLogP1.81
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-Dihydroxypyrrol-1-yl) formate
CID 54439148
Acetyl 2-(2,5-dihydroxypyrrol-1-yl)oxyacetate
CID 57240830
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate (CID 90828189) is (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate is CC(C)(OC(=O)On1c(O)ccc1O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is KZMBLQDNFYFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5/c1-8(2,9(10,11)12)17-7(16)18-13-5(14)3-4-6(13)15/h3-4,14-15H,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate?
(2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 269.17 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 90828189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).