tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H26ClFN4O2 — CID 154676854

IUPACtert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CCC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)24-11-6-5-7-12(24)16(20)13(10-11)23(4)15-9-8-14(19)21-22-15/h8-9,11-13,16H,5-7,10H2,1-4H3/t11-,12+,13-,16+/m1/s1
InChIKeyHJUUEPDRSHZFBD-IATRGZMQSA-N
MW384.88 g/mol
LogP3.83
Rot. Bonds2

About tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 154676854) has the molecular formula C18H26ClFN4O2 and a molecular weight of 384.88 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID154676854
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CCC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)24-11-6-5-7-12(24)16(20)13(10-11)23(4)15-9-8-14(19)21-22-15/h8-9,11-13,16H,5-7,10H2,1-4H3/t11-,12+,13-,16+/m1/s1
InChIKeyHJUUEPDRSHZFBD-IATRGZMQSA-N
XLogP3.83
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 154676854) is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CCC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HJUUEPDRSHZFBD-IATRGZMQSA-N. The full InChI is InChI=1S/C18H26ClFN4O2/c1-18(2,3)26-17(25)24-11-6-5-7-12(24)16(20)13(10-11)23(4)15-9-8-14(19)21-22-15/h8-9,11-13,16H,5-7,10H2,1-4H3/t11-,12+,13-,16+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 384.88 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 154676854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).