tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C18H21N3O3 — CID 171971906

IUPACtert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(C#N)c3)CC1COC2
InChIInChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21-15-7-13(8-16(21)11-23-10-15)12-4-5-20-14(6-12)9-19/h4-7,15-16H,8,10-11H2,1-3H3
InChIKeyVFVUZPILAQBJDG-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171971906) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171971906
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Nametert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(C#N)c3)CC1COC2
InChIInChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21-15-7-13(8-16(21)11-23-10-15)12-4-5-20-14(6-12)9-19/h4-7,15-16H,8,10-11H2,1-3H3
InChIKeyVFVUZPILAQBJDG-UHFFFAOYSA-N
XLogP2.74
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968563
tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 170625903
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177116125
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-(4-cyano-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970698
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171971906) is tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccnc(C#N)c3)CC1COC2.
What is the InChIKey of tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VFVUZPILAQBJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2,3)24-17(22)21-15-7-13(8-16(21)11-23-10-15)12-4-5-20-14(6-12)9-19/h4-7,15-16H,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171971906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).