tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate

C13H20N2O4 — CID 123372344

IUPACtert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)C=CC2O)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-6-9(7-14)8-15-10(16)4-5-11(15)17/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyBXYVHFKNCVUOML-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.57
Rot. Bonds2

About tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 123372344) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID123372344
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2C(=O)C=CC2O)C1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-6-9(7-14)8-15-10(16)4-5-11(15)17/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyBXYVHFKNCVUOML-UHFFFAOYSA-N
XLogP0.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate (CID 123372344) is tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2C(=O)C=CC2O)C1.
What is the InChIKey of tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is BXYVHFKNCVUOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-6-9(7-14)8-15-10(16)4-5-11(15)17/h4-5,9-10,16H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123372344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).