2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate

C11H15NO7 — CID 90892932

IUPAC2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate
SMILESCCCC(=O)OCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO7/c1-2-3-10(15)17-6-7-18-11(16)19-12-8(13)4-5-9(12)14/h4-5,13-14H,2-3,6-7H2,1H3
InChIKeyUPMRTXWAZDONGI-UHFFFAOYSA-N
MW273.24 g/mol
LogP0.81
Rot. Bonds6

About 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate

2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate (PubChem CID 90892932) has the molecular formula C11H15NO7 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate
PubChem CID90892932
Molecular FormulaC11H15NO7
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate
SMILESCCCC(=O)OCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C11H15NO7/c1-2-3-10(15)17-6-7-18-11(16)19-12-8(13)4-5-9(12)14/h4-5,13-14H,2-3,6-7H2,1H3
InChIKeyUPMRTXWAZDONGI-UHFFFAOYSA-N
XLogP0.81
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxycyclobutyl] butanedioate
CID 53686710
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
(2,5-Dihydroxypyrrol-1-yl) 2-bromoacetate
CID 54138195
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate (CID 90892932) is 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate is CCCC(=O)OCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate?
The InChIKey is UPMRTXWAZDONGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7/c1-2-3-10(15)17-6-7-18-11(16)19-12-8(13)4-5-9(12)14/h4-5,13-14H,2-3,6-7H2,1H3.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate?
2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate has a molecular weight of 273.24 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl butanoate is sourced from PubChem (CID 90892932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).