(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate

C9H11NO4 — CID 54442233

IUPAC(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(O)ccc1O
InChIInChI=1S/C9H11NO4/c1-6(2)9(13)14-5-10-7(11)3-4-8(10)12/h3-4,11-12H,1,5H2,2H3
InChIKeyWOYBXSMVODVQNW-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.98
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate

(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate (PubChem CID 54442233) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate
PubChem CID54442233
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCn1c(O)ccc1O
InChIInChI=1S/C9H11NO4/c1-6(2)9(13)14-5-10-7(11)3-4-8(10)12/h3-4,11-12H,1,5H2,2H3
InChIKeyWOYBXSMVODVQNW-UHFFFAOYSA-N
XLogP0.98
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) 2-methylprop-2-enoate
CID 54196822
(2,5-dihydroxypyrrol-1-yl) 1-methyl-2H-pyridine-3-carboxylate
CID 91104961
(2,5-dihydroxypyrrol-1-yl) 1-(trideuteriomethyl)-2H-pyridine-3-carboxylate
CID 91174749
2-Bromo-3-(2,5-dihydroxypyrrol-1-yl)-2-methylpropanoic acid
CID 91306695
Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
Disulfanyl 3-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53667797
1,3-Dimethylpyrrole-2,5-diol
CID 53675327
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
5-(2,5-Dihydroxypyrrol-1-yl)-2-methylidenepentanoic acid
CID 53706268
1-(2,5-Dihydroxypyrrol-1-yl)propan-2-yl prop-2-enoate
CID 53780779

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate (CID 54442233) is (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCn1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate?
The InChIKey is WOYBXSMVODVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-6(2)9(13)14-5-10-7(11)3-4-8(10)12/h3-4,11-12H,1,5H2,2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate?
(2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 54442233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).