tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23NO3 — CID 10682308

IUPACtert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)[C@@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyROBFRXKXFPBNEH-SRVKXCTJSA-N
MW253.34 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 10682308) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID10682308
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)[C@@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyROBFRXKXFPBNEH-SRVKXCTJSA-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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Related Compounds

tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
tert-butyl 2-(butylaminomethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 165493798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 10682308) is tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)[C@@H]1CC[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ROBFRXKXFPBNEH-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(16)11-7-5-10-6-8-12(11)15(10)13(17)18-14(2,3)4/h10-12H,5-8H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-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 (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 10682308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).