tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate

C11H19NO3 — CID 68888448

IUPACtert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1CCO
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(12)6-8-13/h4-5,9,13H,6-8H2,1-3H3
InChIKeyCKFHHEQICSRCSE-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 68888448) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID68888448
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1CCO
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(12)6-8-13/h4-5,9,13H,6-8H2,1-3H3
InChIKeyCKFHHEQICSRCSE-UHFFFAOYSA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate (CID 68888448) is tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1CCO.
What is the InChIKey of tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CKFHHEQICSRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(12)6-8-13/h4-5,9,13H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydroxyethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 68888448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).