tert-butyl 2,4-dihydroxypyrrole-1-carboxylate

C9H13NO4 — CID 91283692

IUPACtert-butyl 2,4-dihydroxypyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(O)cc1O
InChIInChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-5-6(11)4-7(10)12/h4-5,11-12H,1-3H3
InChIKeyVNMONXKYHFLGDC-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.68
Rot. Bonds

About tert-butyl 2,4-dihydroxypyrrole-1-carboxylate

tert-butyl 2,4-dihydroxypyrrole-1-carboxylate (PubChem CID 91283692) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is tert-butyl 2,4-dihydroxypyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dihydroxypyrrole-1-carboxylate
PubChem CID91283692
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nametert-butyl 2,4-dihydroxypyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(O)cc1O
InChIInChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-5-6(11)4-7(10)12/h4-5,11-12H,1-3H3
InChIKeyVNMONXKYHFLGDC-UHFFFAOYSA-N
XLogP1.68
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dihydroxypyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2,4-dihydroxypyrrole-1-carboxylate (CID 91283692) is tert-butyl 2,4-dihydroxypyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dihydroxypyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-dihydroxypyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cc(O)cc1O.
What is the InChIKey of tert-butyl 2,4-dihydroxypyrrole-1-carboxylate?
The InChIKey is VNMONXKYHFLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-5-6(11)4-7(10)12/h4-5,11-12H,1-3H3.
What are the key properties of tert-butyl 2,4-dihydroxypyrrole-1-carboxylate?
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate has a molecular weight of 199.21 g/mol, XLogP of 1.68, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dihydroxypyrrole-1-carboxylate is sourced from PubChem (CID 91283692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).