(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one

C18H22N2O3 — CID 159167604

IUPAC(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one
SMILESCC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)CO)C1
InChIInChI=1S/C18H22N2O3/c1-14(22)19-12-18(13-19)9-4-10-20(18)17-6-3-2-5-15(17)7-8-16(23)11-21/h2-3,5-8,21H,4,9-13H2,1H3/b8-7+
InChIKeyKLGTXFBBRVOIPL-BQYQJAHWSA-N
MW314.39 g/mol
LogP1.46
Rot. Bonds4

About (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 159167604) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one
PubChem CID159167604
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one
SMILESCC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)CO)C1
InChIInChI=1S/C18H22N2O3/c1-14(22)19-12-18(13-19)9-4-10-20(18)17-6-3-2-5-15(17)7-8-16(23)11-21/h2-3,5-8,21H,4,9-13H2,1H3/b8-7+
InChIKeyKLGTXFBBRVOIPL-BQYQJAHWSA-N
XLogP1.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one (CID 159167604) is (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one is CC(=O)N1CC2(CCCN2c2ccccc2/C=C/C(=O)CO)C1.
What is the InChIKey of (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is KLGTXFBBRVOIPL-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(22)19-12-18(13-19)9-4-10-20(18)17-6-3-2-5-15(17)7-8-16(23)11-21/h2-3,5-8,21H,4,9-13H2,1H3/b8-7+.
What are the key properties of (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 314.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-acetyl-2,5-diazaspiro[3.4]octan-5-yl)phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 159167604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).