tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate

C21H26FN3O2 — CID 172782137

IUPACtert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCC2)C1Nc1ccnc2ccc(F)cc12
InChIInChI=1S/C21H26FN3O2/c1-20(2,3)27-19(26)25-13-21(9-4-5-10-21)18(25)24-17-8-11-23-16-7-6-14(22)12-15(16)17/h6-8,11-12,18H,4-5,9-10,13H2,1-3H3,(H,23,24)
InChIKeyOKBPUUHTEUFERV-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 172782137) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID172782137
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Nametert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCC2)C1Nc1ccnc2ccc(F)cc12
InChIInChI=1S/C21H26FN3O2/c1-20(2,3)27-19(26)25-13-21(9-4-5-10-21)18(25)24-17-8-11-23-16-7-6-14(22)12-15(16)17/h6-8,11-12,18H,4-5,9-10,13H2,1-3H3,(H,23,24)
InChIKeyOKBPUUHTEUFERV-UHFFFAOYSA-N
XLogP4.92
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate (CID 172782137) is tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCC2)C1Nc1ccnc2ccc(F)cc12.
What is the InChIKey of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is OKBPUUHTEUFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-20(2,3)27-19(26)25-13-21(9-4-5-10-21)18(25)24-17-8-11-23-16-7-6-14(22)12-15(16)17/h6-8,11-12,18H,4-5,9-10,13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 172782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).