(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate

C12H20N2O4 — CID 91532803

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C12H20N2O4/c1-8(2)13(9(3)4)7-12(17)18-14-10(15)5-6-11(14)16/h5-6,8-9,15-16H,7H2,1-4H3
InChIKeyJHXKSJHFQJJHLT-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.97
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate (PubChem CID 91532803) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
PubChem CID91532803
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
SMILESCC(C)N(CC(=O)On1c(O)ccc1O)C(C)C
InChIInChI=1S/C12H20N2O4/c1-8(2)13(9(3)4)7-12(17)18-14-10(15)5-6-11(14)16/h5-6,8-9,15-16H,7H2,1-4H3
InChIKeyJHXKSJHFQJJHLT-UHFFFAOYSA-N
XLogP0.97
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
[(2,5-Dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 54294914

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate (CID 91532803) is (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate is CC(C)N(CC(=O)On1c(O)ccc1O)C(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate?
The InChIKey is JHXKSJHFQJJHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(2)13(9(3)4)7-12(17)18-14-10(15)5-6-11(14)16/h5-6,8-9,15-16H,7H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate has a molecular weight of 256.30 g/mol, XLogP of 0.97, 5 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) 2-[di(propan-2-yl)amino]acetate is sourced from PubChem (CID 91532803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).