tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H18N2O2 — CID 53244022

IUPACtert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC=C(C#N)[C@H]1CC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-10-5-4-9(8-14)11(15)7-6-10/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyFKSSGIXGKPZRLN-GHMZBOCLSA-N
MW234.30 g/mol
LogP2.61
Rot. Bonds

About tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 53244022) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID53244022
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nametert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC=C(C#N)[C@H]1CC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-10-5-4-9(8-14)11(15)7-6-10/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyFKSSGIXGKPZRLN-GHMZBOCLSA-N
XLogP2.61
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(dicyanomethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 151845123
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl (1R,5S)-2-sulfanylidene-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 90415957
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(2-cyano-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960443
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl 2-methylsulfanyl-8-aza-3-azoniabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 140653692
(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151711823
tert-butyl 3-(4-cyano-3,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970738
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 53244022) is tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC=C(C#N)[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is FKSSGIXGKPZRLN-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-10-5-4-9(8-14)11(15)7-6-10/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 53244022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).