tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate

C13H21NO3 — CID 134893583

IUPACtert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate
SMILESCCC(O)(CC(=O)OC(C)(C)C)n1cccc1
InChIInChI=1S/C13H21NO3/c1-5-13(16,14-8-6-7-9-14)10-11(15)17-12(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyUPVPCIRNKQSWDL-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate

tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate (PubChem CID 134893583) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate
PubChem CID134893583
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate
SMILESCCC(O)(CC(=O)OC(C)(C)C)n1cccc1
InChIInChI=1S/C13H21NO3/c1-5-13(16,14-8-6-7-9-14)10-11(15)17-12(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyUPVPCIRNKQSWDL-UHFFFAOYSA-N
XLogP2.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate (CID 134893583) is tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate is CCC(O)(CC(=O)OC(C)(C)C)n1cccc1.
What is the InChIKey of tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate?
The InChIKey is UPVPCIRNKQSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-13(16,14-8-6-7-9-14)10-11(15)17-12(2,3)4/h6-9,16H,5,10H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate?
tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate has a molecular weight of 239.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-pyrrol-1-ylpentanoate is sourced from PubChem (CID 134893583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).