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

C14H17FN2O3 — CID 166099913

IUPACtert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-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]1c1cc(F)cnc1O2
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(18)17-7-9-5-11(17)10-4-8(15)6-16-12(10)19-9/h4,6,9,11H,5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIJUTWCQYGHPLKS-ONGXEEELSA-N
MW280.30 g/mol
LogP2.66
Rot. Bonds

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

tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate (PubChem CID 166099913) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate
PubChem CID166099913
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Nametert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-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]1c1cc(F)cnc1O2
InChIInChI=1S/C14H17FN2O3/c1-14(2,3)20-13(18)17-7-9-5-11(17)10-4-8(15)6-16-12(10)19-9/h4,6,9,11H,5,7H2,1-3H3/t9-,11-/m0/s1
InChIKeyIJUTWCQYGHPLKS-ONGXEEELSA-N
XLogP2.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
tert-butyl (2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 86664582
tert-butyl 2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 67470714
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66688350
tert-butyl 3-(5-fluoro-3-pyridinyl)-5-hydroxy-1,2-oxazolidine-2-carboxylate
CID 162376515
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
tert-butyl (11R)-5-fluoro-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The IUPAC name of 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) is tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-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]1c1cc(F)cnc1O2.
What is the InChIKey of tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
The InChIKey is IJUTWCQYGHPLKS-ONGXEEELSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-14(2,3)20-13(18)17-7-9-5-11(17)10-4-8(15)6-16-12(10)19-9/h4,6,9,11H,5,7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate?
tert-butyl (1S,9S)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 2.66, 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)-4-fluoro-8-oxa-6,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylate is sourced from PubChem (CID 166099913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).