tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H26ClFN4O2 — CID 154676779

IUPACtert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](N(c1ccc(Cl)nn1)C1CC1)C2
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,3)27-18(26)25-12-6-7-13(25)17(21)14(10-12)24(11-4-5-11)16-9-8-15(20)22-23-16/h8-9,11-14,17H,4-7,10H2,1-3H3/t12-,13+,14-,17+/m1/s1
InChIKeyBEXNQGNHGBNDTN-OEUWWYETSA-N
MW396.89 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676779) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676779
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](N(c1ccc(Cl)nn1)C1CC1)C2
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,3)27-18(26)25-12-6-7-13(25)17(21)14(10-12)24(11-4-5-11)16-9-8-15(20)22-23-16/h8-9,11-14,17H,4-7,10H2,1-3H3/t12-,13+,14-,17+/m1/s1
InChIKeyBEXNQGNHGBNDTN-OEUWWYETSA-N
XLogP3.98
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676779) is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](N(c1ccc(Cl)nn1)C1CC1)C2.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BEXNQGNHGBNDTN-OEUWWYETSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-19(2,3)27-18(26)25-12-6-7-13(25)17(21)14(10-12)24(11-4-5-11)16-9-8-15(20)22-23-16/h8-9,11-14,17H,4-7,10H2,1-3H3/t12-,13+,14-,17+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 396.89 g/mol, XLogP of 3.98, 3 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)-cyclopropylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).