tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

C13H18FN3O2 — CID 177288450

IUPACtert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1c1cn[nH]c1[C@@H]2F
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10(14)11-7(8)6-15-16-11/h6,8-10H,4-5H2,1-3H3,(H,15,16)/t8-,9+,10+/m0/s1
InChIKeyLHSFWZZNOXLAEP-IVZWLZJFSA-N
MW267.30 g/mol
LogP2.87
Rot. Bonds

About tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (PubChem CID 177288450) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
PubChem CID177288450
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1c1cn[nH]c1[C@@H]2F
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10(14)11-7(8)6-15-16-11/h6,8-10H,4-5H2,1-3H3,(H,15,16)/t8-,9+,10+/m0/s1
InChIKeyLHSFWZZNOXLAEP-IVZWLZJFSA-N
XLogP2.87
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate with MolForge

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Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 37818370
1,1-Dimethylethyl 1,4,5,7-tetrahydro-6H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 57345832
Tert-butyl 4,5,11-triazatricyclo[6.2.1.0,2,6]undeca-2(6),3-diene-11-carboxylate
CID 119106461
Tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 121435481
tert-butyl 7,7-difluoro-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 131116978
Trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 153306399
tert-butyl 1-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156173462
tert-butyl 4-(4-fluoro-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 170042229
tert-butyl (7R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288479
tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288565
tert-butyl (7S)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288715

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (CID 177288450) is tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1c1cn[nH]c1[C@@H]2F.
What is the InChIKey of tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The InChIKey is LHSFWZZNOXLAEP-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10(14)11-7(8)6-15-16-11/h6,8-10H,4-5H2,1-3H3,(H,15,16)/t8-,9+,10+/m0/s1.
What are the key properties of tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is sourced from PubChem (CID 177288450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).