tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

C15H17N3O3 — CID 166099936

IUPACtert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(19)18-8-10-4-12(18)11-7-17-6-9(5-16)13(11)20-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyUJLHXIXKJSNXJW-JQWIXIFHSA-N
MW287.32 g/mol
LogP2.40
Rot. Bonds

About tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate

tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 166099936) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID166099936
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nametert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2
InChIInChI=1S/C15H17N3O3/c1-15(2,3)21-14(19)18-8-10-4-12(18)11-7-17-6-9(5-16)13(11)20-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyUJLHXIXKJSNXJW-JQWIXIFHSA-N
XLogP2.40
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate with MolForge

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Related Compounds

(1S,9S)-11-(3,3-difluoro-2,2-dimethylbutanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761594
(1S,9S)-11-(3,3-difluoro-2,2-dimethylpentanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761582
(1S,9S)-11-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761422
(1S,9S)-11-[1-(dimethylamino)cyclobutanecarbonyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761435
(1S,9S)-11-(4-fluoropiperidine-4-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 166099932
(1S,9S)-11-(bicyclo[4.1.0]heptane-1-carbonyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-6-carbonitrile
CID 171761565
tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
CID 166099913
1-[(1S,9S)-6-[2-(2,4-dimethylpyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-3,3-difluoro-2,2-dimethylpropan-1-one
CID 171761457
tert-butyl 2-(3-cyano-4-pyridinyl)piperidine-1-carboxylate
CID 115052446
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-(2-propoxypyrimidin-5-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
CID 175616901
(4-fluoro-1-bicyclo[2.2.1]heptanyl)-[(1S,9S)-6-(2-phenylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]methanone
CID 166099931
3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
CID 171761502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (CID 166099936) is tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1c1cncc(C#N)c1O2.
What is the InChIKey of tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is UJLHXIXKJSNXJW-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,3)21-14(19)18-8-10-4-12(18)11-7-17-6-9(5-16)13(11)20-10/h6-7,10,12H,4,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-6-cyano-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 166099936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).