tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate

C12H17N3O2 — CID 176675535

IUPACtert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H]1c1nccn1C2
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-6-9(15)10-13-4-5-14(10)7-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyOLCMOGXUAVLGTP-BDAKNGLRSA-N
MW235.29 g/mol
LogP1.95
Rot. Bonds

About tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate

tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate (PubChem CID 176675535) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate
PubChem CID176675535
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@H]1c1nccn1C2
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-6-9(15)10-13-4-5-14(10)7-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyOLCMOGXUAVLGTP-BDAKNGLRSA-N
XLogP1.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate with MolForge

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Related Compounds

2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetic acid
CID 84809114
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 172880498
tert-butyl 3-(2-methylpyridine-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950392
tert-butyl (1S,6R)-3-[(1-methylimidazol-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97071790
tert-butyl 2-formylimidazole-1-carboxylate
CID 23138513
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386486
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(imidazo[1,2-a]pyrimidine-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945512
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate?
The IUPAC name of tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate (CID 176675535) is tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate?
The canonical SMILES for tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@H]1c1nccn1C2.
What is the InChIKey of tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate?
The InChIKey is OLCMOGXUAVLGTP-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-8-6-9(15)10-13-4-5-14(10)7-8/h4-5,8-9H,6-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate?
tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,8R)-3,6,9-triazatricyclo[6.1.1.02,6]deca-2,4-diene-9-carboxylate is sourced from PubChem (CID 176675535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).