8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C15H23NO4 — CID 140898413

IUPAC8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)C1=CCC2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)11-8-6-10-7-9-12(11)16(10)14(18)20-15(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10?,12-/m0/s1
InChIKeyFNSIFVCKWOIJFI-KFJBMODSSA-N
MW281.35 g/mol
LogP2.65
Rot. Bonds2

About 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 140898413) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID140898413
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCCOC(=O)C1=CCC2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-5-19-13(17)11-8-6-10-7-9-12(11)16(10)14(18)20-15(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10?,12-/m0/s1
InChIKeyFNSIFVCKWOIJFI-KFJBMODSSA-N
XLogP2.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 140898413) is 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is CCOC(=O)C1=CCC2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is FNSIFVCKWOIJFI-KFJBMODSSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-19-13(17)11-8-6-10-7-9-12(11)16(10)14(18)20-15(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10?,12-/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-ethyl (1S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 140898413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).