tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H26ClFN4O2 — CID 154676971

IUPACtert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(C)[C@H](F)[C@H](Nc1cnc(Cl)cn1)C2
InChIInChI=1S/C18H26ClFN4O2/c1-16(2,3)26-15(25)24-17(4)6-7-18(24,5)14(20)11(8-17)23-13-10-21-12(19)9-22-13/h9-11,14H,6-8H2,1-5H3,(H,22,23)/t11-,14-,17-,18+/m1/s1
InChIKeyJOZUINBFTUNXFJ-DGWLBADLSA-N
MW384.88 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676971) 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-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676971
Molecular FormulaC18H26ClFN4O2
Molecular Weight384.88 g/mol
Exact Mass384.17
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(C)[C@H](F)[C@H](Nc1cnc(Cl)cn1)C2
InChIInChI=1S/C18H26ClFN4O2/c1-16(2,3)26-15(25)24-17(4)6-7-18(24,5)14(20)11(8-17)23-13-10-21-12(19)9-22-13/h9-11,14H,6-8H2,1-5H3,(H,22,23)/t11-,14-,17-,18+/m1/s1
InChIKeyJOZUINBFTUNXFJ-DGWLBADLSA-N
XLogP4.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676971) is tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(C)[C@H](F)[C@H](Nc1cnc(Cl)cn1)C2.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JOZUINBFTUNXFJ-DGWLBADLSA-N. The full InChI is InChI=1S/C18H26ClFN4O2/c1-16(2,3)26-15(25)24-17(4)6-7-18(24,5)14(20)11(8-17)23-13-10-21-12(19)9-22-13/h9-11,14H,6-8H2,1-5H3,(H,22,23)/t11-,14-,17-,18+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 384.88 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).