tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate

C14H23NO3 — CID 155772775

IUPACtert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)12-10-5-7-11(8-6-10)15(12)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10?,11?,12-/m1/s1
InChIKeyPZCGTLYNHJCYBE-HTAVTVPLSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155772775) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID155772775
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)12-10-5-7-11(8-6-10)15(12)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10?,11?,12-/m1/s1
InChIKeyPZCGTLYNHJCYBE-HTAVTVPLSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 155772775) is tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(=O)[C@@H]1C2CCC(CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is PZCGTLYNHJCYBE-HTAVTVPLSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(16)12-10-5-7-11(8-6-10)15(12)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10?,11?,12-/m1/s1.
What are the key properties of tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetyl-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155772775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).