tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate

C11H17NO4 — CID 130866312

IUPACtert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESC[C@@H](O)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4/h5-8,13H,1-4H3/t7-,8+/m1/s1
InChIKeyCAAOBBQCZKHEEG-SFYZADRCSA-N
MW227.26 g/mol
LogP1.07
Rot. Bonds1

About tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 130866312) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID130866312
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESC[C@@H](O)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4/h5-8,13H,1-4H3/t7-,8+/m1/s1
InChIKeyCAAOBBQCZKHEEG-SFYZADRCSA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 130866312) is tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate is C[C@@H](O)[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is CAAOBBQCZKHEEG-SFYZADRCSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)8-5-6-9(14)12(8)10(15)16-11(2,3)4/h5-8,13H,1-4H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 130866312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).