tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

C14H22FNO3 — CID 155772773

IUPACtert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO3/c1-8(17)12-10-6-5-9(7-11(10)15)16(12)13(18)19-14(2,3)4/h9-12H,5-7H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKeySPMHQMDXMCXRNO-WHOHXGKFSA-N
MW271.33 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155772773) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID155772773
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO3/c1-8(17)12-10-6-5-9(7-11(10)15)16(12)13(18)19-14(2,3)4/h9-12H,5-7H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKeySPMHQMDXMCXRNO-WHOHXGKFSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 155772773) is tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SPMHQMDXMCXRNO-WHOHXGKFSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-8(17)12-10-6-5-9(7-11(10)15)16(12)13(18)19-14(2,3)4/h9-12H,5-7H2,1-4H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,4S,5S)-3-acetyl-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155772773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).