[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate

C17H27NO5 — CID 58899544

IUPAC[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(COC(=O)CCC)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO5/c1-3-5-14(19)22-11-17(12-23-15(20)6-4-2)16(21)13-7-9-18(17)10-8-13/h13H,3-12H2,1-2H3
InChIKeyPYCXNMCBQRPWID-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.71
Rot. Bonds8

About [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate

[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate (PubChem CID 58899544) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
PubChem CID58899544
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate
SMILESCCCC(=O)OCC1(COC(=O)CCC)C(=O)C2CCN1CC2
InChIInChI=1S/C17H27NO5/c1-3-5-14(19)22-11-17(12-23-15(20)6-4-2)16(21)13-7-9-18(17)10-8-13/h13H,3-12H2,1-2H3
InChIKeyPYCXNMCBQRPWID-UHFFFAOYSA-N
XLogP1.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate?
The IUPAC name of [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate (CID 58899544) is [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate.
What is the SMILES notation for [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate?
The canonical SMILES for [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate is CCCC(=O)OCC1(COC(=O)CCC)C(=O)C2CCN1CC2.
What is the InChIKey of [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate?
The InChIKey is PYCXNMCBQRPWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-3-5-14(19)22-11-17(12-23-15(20)6-4-2)16(21)13-7-9-18(17)10-8-13/h13H,3-12H2,1-2H3.
What are the key properties of [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate?
[2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate has a molecular weight of 325.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butanoyloxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl butanoate is sourced from PubChem (CID 58899544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).