tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H21ClF2N4O2 — CID 154676815

IUPACtert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C16H21ClF2N4O2/c1-15(2,3)25-14(24)23-10-6-9(7-11(23)16(18,19)8-10)20-13-5-4-12(17)21-22-13/h4-5,9-11H,6-8H2,1-3H3,(H,20,22)/t9-,10+,11-/m1/s1
InChIKeyOLGDUOFQWPRFAZ-OUAUKWLOSA-N
MW374.82 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676815) has the molecular formula C16H21ClF2N4O2 and a molecular weight of 374.82 g/mol. Its IUPAC name is tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676815
Molecular FormulaC16H21ClF2N4O2
Molecular Weight374.82 g/mol
Exact Mass374.13
IUPAC Nametert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2
InChIInChI=1S/C16H21ClF2N4O2/c1-15(2,3)25-14(24)23-10-6-9(7-11(23)16(18,19)8-10)20-13-5-4-12(17)21-22-13/h4-5,9-11H,6-8H2,1-3H3,(H,20,22)/t9-,10+,11-/m1/s1
InChIKeyOLGDUOFQWPRFAZ-OUAUKWLOSA-N
XLogP3.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676815) is tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C[C@@H](Nc3ccc(Cl)nn3)C[C@@H]1C(F)(F)C2.
What is the InChIKey of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OLGDUOFQWPRFAZ-OUAUKWLOSA-N. The full InChI is InChI=1S/C16H21ClF2N4O2/c1-15(2,3)25-14(24)23-10-6-9(7-11(23)16(18,19)8-10)20-13-5-4-12(17)21-22-13/h4-5,9-11H,6-8H2,1-3H3,(H,20,22)/t9-,10+,11-/m1/s1.
What are the key properties of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 374.82 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).