tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate

C19H24FN3O2 — CID 147321595

IUPACtert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C#N)c(F)c3)C2)C1
InChIInChI=1S/C19H24FN3O2/c1-18(2,3)25-17(24)23-7-6-19(12-23)9-15(10-19)22-14-5-4-13(11-21)16(20)8-14/h4-5,8,15,22H,6-7,9-10,12H2,1-3H3
InChIKeyCZXHRIKXOKUGPS-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 147321595) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID147321595
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C#N)c(F)c3)C2)C1
InChIInChI=1S/C19H24FN3O2/c1-18(2,3)25-17(24)23-7-6-19(12-23)9-15(10-19)22-14-5-4-13(11-21)16(20)8-14/h4-5,8,15,22H,6-7,9-10,12H2,1-3H3
InChIKeyCZXHRIKXOKUGPS-UHFFFAOYSA-N
XLogP3.90
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate (CID 147321595) is tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC(Nc3ccc(C#N)c(F)c3)C2)C1.
What is the InChIKey of tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is CZXHRIKXOKUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-18(2,3)25-17(24)23-7-6-19(12-23)9-15(10-19)22-14-5-4-13(11-21)16(20)8-14/h4-5,8,15,22H,6-7,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyano-3-fluoroanilino)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 147321595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).