(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid

C24H33NO3 — CID 139636794

IUPAC(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid
SMILESCC(C)c1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C24H33NO3/c1-18(2)21-9-5-4-8-19(21)16-20(23(27)28)17-22(26)25-14-12-24(13-15-25)10-6-3-7-11-24/h4-5,8-9,16,18H,3,6-7,10-15,17H2,1-2H3,(H,27,28)/b20-16+
InChIKeyFAWOILTUQCWHAS-CAPFRKAQSA-N
MW383.53 g/mol
LogP5.24
Rot. Bonds5

About (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid

(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid (PubChem CID 139636794) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid
PubChem CID139636794
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid
SMILESCC(C)c1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C24H33NO3/c1-18(2)21-9-5-4-8-19(21)16-20(23(27)28)17-22(26)25-14-12-24(13-15-25)10-6-3-7-11-24/h4-5,8-9,16,18H,3,6-7,10-15,17H2,1-2H3,(H,27,28)/b20-16+
InChIKeyFAWOILTUQCWHAS-CAPFRKAQSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.24
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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Related Compounds

(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
CID 139636802
(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid
CID 139636788
methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
CID 139636800
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
2-anilino-1-(3-azaspiro[5.5]undecan-3-yl)ethanone;hydrochloride
CID 119768979
3-oxo-3-piperidin-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 108942407
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
1-(8-azaspiro[4.5]decan-8-yl)-3-(propan-2-ylamino)propan-1-one
CID 63163607
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
3-oxo-N-(2-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942028
1-(3-azaspiro[5.5]undecan-3-yl)-4-(methylamino)butan-1-one
CID 62930046
5-(3-azaspiro[5.5]undecan-3-yl)-5-oxopentanoic acid
CID 62936546

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid (CID 139636794) is (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid is CC(C)c1ccccc1/C=C(\CC(=O)N1CCC2(CCCCC2)CC1)C(=O)O.
What is the InChIKey of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid?
The InChIKey is FAWOILTUQCWHAS-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H33NO3/c1-18(2)21-9-5-4-8-19(21)16-20(23(27)28)17-22(26)25-14-12-24(13-15-25)10-6-3-7-11-24/h4-5,8-9,16,18H,3,6-7,10-15,17H2,1-2H3,(H,27,28)/b20-16+.
What are the key properties of (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid?
(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid has a molecular weight of 383.53 g/mol, XLogP of 5.24, 5 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)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 139636794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).