tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate

C20H31FN2O2 — CID 169213157

IUPACtert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESC=C/C=C(/NC)C1=C(F)CC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H31FN2O2/c1-6-7-17(22-5)15-8-9-20(14-16(15)21)10-12-23(13-11-20)18(24)25-19(2,3)4/h6-7,22H,1,8-14H2,2-5H3/b17-7+
InChIKeyVNYOFRCQTRFNQJ-REZTVBANSA-N
MW350.48 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate

tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 169213157) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
PubChem CID169213157
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Nametert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESC=C/C=C(/NC)C1=C(F)CC2(CC1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H31FN2O2/c1-6-7-17(22-5)15-8-9-20(14-16(15)21)10-12-23(13-11-20)18(24)25-19(2,3)4/h6-7,22H,1,8-14H2,2-5H3/b17-7+
InChIKeyVNYOFRCQTRFNQJ-REZTVBANSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 169213157) is tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is C=C/C=C(/NC)C1=C(F)CC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is VNYOFRCQTRFNQJ-REZTVBANSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-6-7-17(22-5)15-8-9-20(14-16(15)21)10-12-23(13-11-20)18(24)25-19(2,3)4/h6-7,22H,1,8-14H2,2-5H3/b17-7+.
What are the key properties of tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-fluoro-9-[(1E)-1-(methylamino)buta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 169213157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).