tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate

C16H23NO5 — CID 86605586

IUPACtert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)11-21-14-10-20-12(8-13(14)18)9-17-6-4-5-7-17/h8,10H,4-7,9,11H2,1-3H3
InChIKeyFKBIEFZPYSKUNN-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate

tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate (PubChem CID 86605586) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate
PubChem CID86605586
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nametert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C16H23NO5/c1-16(2,3)22-15(19)11-21-14-10-20-12(8-13(14)18)9-17-6-4-5-7-17/h8,10H,4-7,9,11H2,1-3H3
InChIKeyFKBIEFZPYSKUNN-UHFFFAOYSA-N
XLogP1.96
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate (CID 86605586) is tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate is CC(C)(C)OC(=O)COc1coc(CN2CCCC2)cc1=O.
What is the InChIKey of tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate?
The InChIKey is FKBIEFZPYSKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-16(2,3)22-15(19)11-21-14-10-20-12(8-13(14)18)9-17-6-4-5-7-17/h8,10H,4-7,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate?
tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate has a molecular weight of 309.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetate is sourced from PubChem (CID 86605586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).