3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate

C18H28N2O5 — CID 139035483

IUPAC3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=NOC2(C1)C1CCCC2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O5/c1-5-23-15(21)14-9-18(25-19-14)12-7-6-8-13(18)11-20(10-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyLLBJKJLZMQAITA-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.73
Rot. Bonds2

About 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate

3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate (PubChem CID 139035483) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate
PubChem CID139035483
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=NOC2(C1)C1CCCC2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O5/c1-5-23-15(21)14-9-18(25-19-14)12-7-6-8-13(18)11-20(10-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyLLBJKJLZMQAITA-UHFFFAOYSA-N
XLogP2.73
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate (CID 139035483) is 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate is CCOC(=O)C1=NOC2(C1)C1CCCC2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate?
The InChIKey is LLBJKJLZMQAITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-5-23-15(21)14-9-18(25-19-14)12-7-6-8-13(18)11-20(10-12)16(22)24-17(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate?
3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate is sourced from PubChem (CID 139035483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).