2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid

C18H23N3O4 — CID 122513967

IUPAC2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(/C=C/c1ccccc1N1CCC2(CCCCN2C(=O)O)C1)NO
InChIInChI=1S/C18H23N3O4/c22-16(19-25)8-7-14-5-1-2-6-15(14)20-12-10-18(13-20)9-3-4-11-21(18)17(23)24/h1-2,5-8,25H,3-4,9-13H2,(H,19,22)(H,23,24)/b8-7+
InChIKeyQCNIONSSZKBIHY-BQYQJAHWSA-N
MW345.40 g/mol
LogP2.32
Rot. Bonds3

About 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid

2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid (PubChem CID 122513967) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
PubChem CID122513967
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid
SMILESO=C(/C=C/c1ccccc1N1CCC2(CCCCN2C(=O)O)C1)NO
InChIInChI=1S/C18H23N3O4/c22-16(19-25)8-7-14-5-1-2-6-15(14)20-12-10-18(13-20)9-3-4-11-21(18)17(23)24/h1-2,5-8,25H,3-4,9-13H2,(H,19,22)(H,23,24)/b8-7+
InChIKeyQCNIONSSZKBIHY-BQYQJAHWSA-N
XLogP2.32
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?
The IUPAC name of 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid (CID 122513967) is 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?
The canonical SMILES for 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid is O=C(/C=C/c1ccccc1N1CCC2(CCCCN2C(=O)O)C1)NO.
What is the InChIKey of 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?
The InChIKey is QCNIONSSZKBIHY-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-16(19-25)8-7-14-5-1-2-6-15(14)20-12-10-18(13-20)9-3-4-11-21(18)17(23)24/h1-2,5-8,25H,3-4,9-13H2,(H,19,22)(H,23,24)/b8-7+.
What are the key properties of 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid?
2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2,6-diazaspiro[4.5]decane-6-carboxylic acid is sourced from PubChem (CID 122513967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).