(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one

C13H21FN2O — CID 178119824

IUPAC(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1
InChIInChI=1S/C13H21FN2O/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyAHQAXHMSJAJAIK-ONEGZZNKSA-N
MW240.32 g/mol
LogP1.45
Rot. Bonds3

About (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one

(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one (PubChem CID 178119824) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
PubChem CID178119824
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
SMILESCC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1
InChIInChI=1S/C13H21FN2O/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14/h3-4,11H,5-10H2,1-2H3/b4-3+
InChIKeyAHQAXHMSJAJAIK-ONEGZZNKSA-N
XLogP1.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one (CID 178119824) is (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one is CC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1.
What is the InChIKey of (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
The InChIKey is AHQAXHMSJAJAIK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14/h3-4,11H,5-10H2,1-2H3/b4-3+.
What are the key properties of (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one has a molecular weight of 240.32 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one is sourced from PubChem (CID 178119824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).