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

C11H16N2O6 — CID 91312412

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate
SMILESCNC(=O)OCC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H16N2O6/c1-7(6-18-11(17)12-2)5-10(16)19-13-8(14)3-4-9(13)15/h3-4,7,14-15H,5-6H2,1-2H3,(H,12,17)
InChIKeyYQRWLPBERYSIAB-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.24
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate (PubChem CID 91312412) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate
PubChem CID91312412
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate
SMILESCNC(=O)OCC(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H16N2O6/c1-7(6-18-11(17)12-2)5-10(16)19-13-8(14)3-4-9(13)15/h3-4,7,14-15H,5-6H2,1-2H3,(H,12,17)
InChIKeyYQRWLPBERYSIAB-UHFFFAOYSA-N
XLogP0.24
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-methylbutanoate
CID 91597943
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 6-formamidohexanoate
CID 53633447
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 4-amino-4-oxobutanoate
CID 53708313
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-methylbutanoate
CID 53772197
(2,5-Dihydroxypyrrol-1-yl) 2-ethylbutanoate
CID 53788688
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate (CID 91312412) is (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate is CNC(=O)OCC(C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate?
The InChIKey is YQRWLPBERYSIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-7(6-18-11(17)12-2)5-10(16)19-13-8(14)3-4-9(13)15/h3-4,7,14-15H,5-6H2,1-2H3,(H,12,17).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate?
(2,5-dihydroxypyrrol-1-yl) 3-methyl-4-(methylcarbamoyloxy)butanoate has a molecular weight of 272.26 g/mol, XLogP of 0.24, 5 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-methyl-4-(methylcarbamoyloxy)butanoate is sourced from PubChem (CID 91312412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).