tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate

C13H19NO4 — CID 90875209

IUPACtert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C13H19NO4/c1-7-8(2)11(16)14(10(7)15)9(3)12(17)18-13(4,5)6/h15-16H,3H2,1-2,4-6H3
InChIKeyBAJSJQCUELWYQC-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.33
Rot. Bonds2

About tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate

tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate (PubChem CID 90875209) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
PubChem CID90875209
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C13H19NO4/c1-7-8(2)11(16)14(10(7)15)9(3)12(17)18-13(4,5)6/h15-16H,3H2,1-2,4-6H3
InChIKeyBAJSJQCUELWYQC-UHFFFAOYSA-N
XLogP2.33
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.33
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

Methyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90775462
2-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoic acid
CID 90856729
[(2S)-2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propyl] acetate
CID 91058886
Tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91096091
4-O-[2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123467015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The IUPAC name of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate (CID 90875209) is tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate is C=C(C(=O)OC(C)(C)C)n1c(O)c(C)c(C)c1O.
What is the InChIKey of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The InChIKey is BAJSJQCUELWYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7-8(2)11(16)14(10(7)15)9(3)12(17)18-13(4,5)6/h15-16H,3H2,1-2,4-6H3.
What are the key properties of tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate is sourced from PubChem (CID 90875209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).