(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid

C22H29NO3 — CID 139636802

IUPAC(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
SMILESCc1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C22H29NO3/c1-17-7-3-4-8-18(17)15-19(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-2-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b19-15+
InChIKeyBNQSXCWUDLEBNJ-XDJHFCHBSA-N
MW355.48 g/mol
LogP4.43
Rot. Bonds4

About (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid

(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 139636802) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
PubChem CID139636802
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
SMILESCc1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C22H29NO3/c1-17-7-3-4-8-18(17)15-19(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-2-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b19-15+
InChIKeyBNQSXCWUDLEBNJ-XDJHFCHBSA-N
XLogP4.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
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 (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid (CID 139636802) is (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid is Cc1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O.
What is the InChIKey of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is BNQSXCWUDLEBNJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17-7-3-4-8-18(17)15-19(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-2-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b19-15+.
What are the key properties of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid?
(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 139636802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).