tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate

C12H19NO3 — CID 14005039

IUPACtert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(O)n1cccc1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)9-12(4,15)13-7-5-6-8-13/h5-8,15H,9H2,1-4H3
InChIKeyLYLTTXCZHMQIAC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds3

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

tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate (PubChem CID 14005039) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate
PubChem CID14005039
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(O)n1cccc1
InChIInChI=1S/C12H19NO3/c1-11(2,3)16-10(14)9-12(4,15)13-7-5-6-8-13/h5-8,15H,9H2,1-4H3
InChIKeyLYLTTXCZHMQIAC-UHFFFAOYSA-N
XLogP1.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
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-ylbutanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate (CID 14005039) is tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate is CC(C)(C)OC(=O)CC(C)(O)n1cccc1.
What is the InChIKey of tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
The InChIKey is LYLTTXCZHMQIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2,3)16-10(14)9-12(4,15)13-7-5-6-8-13/h5-8,15H,9H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
tert-butyl 3-hydroxy-3-pyrrol-1-ylbutanoate has a molecular weight of 225.29 g/mol, XLogP of 1.88, 3 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-ylbutanoate is sourced from PubChem (CID 14005039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).