tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H27N3O3 — CID 66882245

IUPACtert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(C#N)cc(-c3ccccc3)n1)C2
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)27-18-9-10-19(27)14-20(13-18)29-22-12-16(15-25)11-21(26-22)17-7-5-4-6-8-17/h4-8,11-12,18-20H,9-10,13-14H2,1-3H3/t18-,19+,20?
InChIKeyVHLVGHYKQYPWHZ-YOFSQIOKSA-N
MW405.50 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 66882245) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID66882245
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nametert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(C#N)cc(-c3ccccc3)n1)C2
InChIInChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)27-18-9-10-19(27)14-20(13-18)29-22-12-16(15-25)11-21(26-22)17-7-5-4-6-8-17/h4-8,11-12,18-20H,9-10,13-14H2,1-3H3/t18-,19+,20?
InChIKeyVHLVGHYKQYPWHZ-YOFSQIOKSA-N
XLogP4.93
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 66882245) is tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(C#N)cc(-c3ccccc3)n1)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VHLVGHYKQYPWHZ-YOFSQIOKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)30-23(28)27-18-9-10-19(27)14-20(13-18)29-22-12-16(15-25)11-21(26-22)17-7-5-4-6-8-17/h4-8,11-12,18-20H,9-10,13-14H2,1-3H3/t18-,19+,20?.
What are the key properties of tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 66882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).