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

C15H19FN2O3 — CID 166099896

IUPACtert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19FN2O3/c1-8-12(16)13-10(6-17-8)11-5-9(20-13)7-18(11)14(19)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyNTVUZTLYVGZFDW-ONGXEEELSA-N
MW294.33 g/mol
LogP2.97
Rot. Bonds

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

tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 166099896) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
PubChem CID166099896
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Nametert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
SMILESCc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H19FN2O3/c1-8-12(16)13-10(6-17-8)11-5-9(20-13)7-18(11)14(19)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3/t9-,11-/m0/s1
InChIKeyNTVUZTLYVGZFDW-ONGXEEELSA-N
XLogP2.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate (CID 166099896) is tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is Cc1ncc2c(c1F)O[C@H]1C[C@@H]2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is NTVUZTLYVGZFDW-ONGXEEELSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-8-12(16)13-10(6-17-8)11-5-9(20-13)7-18(11)14(19)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3/t9-,11-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate?
tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-6-fluoro-5-methyl-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 166099896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).