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

C15H27FN2O — CID 178119823

IUPACethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
SMILESCC.CC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1
InChIInChI=1S/C13H21FN2O.C2H6/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14;1-2/h3-4,11H,5-10H2,1-2H3;1-2H3/b4-3+;
InChIKeyZLRIPZAPHABYTG-BJILWQEISA-N
MW270.39 g/mol
LogP2.48
Rot. Bonds3

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

ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one (PubChem CID 178119823) has the molecular formula C15H27FN2O and a molecular weight of 270.39 g/mol. Its IUPAC name is ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
PubChem CID178119823
Molecular FormulaC15H27FN2O
Molecular Weight270.39 g/mol
Exact Mass270.21
IUPAC Nameethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one
SMILESCC.CC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1
InChIInChI=1S/C13H21FN2O.C2H6/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14;1-2/h3-4,11H,5-10H2,1-2H3;1-2H3/b4-3+;
InChIKeyZLRIPZAPHABYTG-BJILWQEISA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.48
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 ethane;(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 ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one (CID 178119823) is ethane;(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 ethane;(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 ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one is CC.CC(C)N1CCC2(CN(C(=O)/C=C/CF)C2)C1.
What is the InChIKey of ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
The InChIKey is ZLRIPZAPHABYTG-BJILWQEISA-N. The full InChI is InChI=1S/C13H21FN2O.C2H6/c1-11(2)15-7-5-13(8-15)9-16(10-13)12(17)4-3-6-14;1-2/h3-4,11H,5-10H2,1-2H3;1-2H3/b4-3+;.
What are the key properties of ethane;(E)-4-fluoro-1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)but-2-en-1-one?
ethane;(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 270.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(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 178119823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).