(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate

C10H12N2O5 — CID 91090461

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H12N2O5/c1-2-7(13)11-6-5-10(16)17-12-8(14)3-4-9(12)15/h2-4,14-15H,1,5-6H2,(H,11,13)
InChIKeyNVKHYGNUPLMOFJ-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.45
Rot. Bonds5

About (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate

(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate (PubChem CID 91090461) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate
PubChem CID91090461
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C10H12N2O5/c1-2-7(13)11-6-5-10(16)17-12-8(14)3-4-9(12)15/h2-4,14-15H,1,5-6H2,(H,11,13)
InChIKeyNVKHYGNUPLMOFJ-UHFFFAOYSA-N
XLogP-0.45
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 53720774
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 53902524
(2,5-Dihydroxypyrrol-1-yl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 54497013
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) 4-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 90873769
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate (CID 91090461) is (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate?
The InChIKey is NVKHYGNUPLMOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-7(13)11-6-5-10(16)17-12-8(14)3-4-9(12)15/h2-4,14-15H,1,5-6H2,(H,11,13).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate has a molecular weight of 240.21 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 91090461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).