(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid

C22H29NO4 — CID 139636788

IUPAC(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCCOc1ccccc1/C=C(\CC(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIInChI=1S/C22H29NO4/c1-2-27-19-8-4-3-7-17(19)15-18(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b18-15+
InChIKeyJVDXHNUUQVHGBX-OBGWFSINSA-N
MW371.48 g/mol
LogP4.13
Rot. Bonds6

About (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid

(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 139636788) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid
PubChem CID139636788
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCCOc1ccccc1/C=C(\CC(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIInChI=1S/C22H29NO4/c1-2-27-19-8-4-3-7-17(19)15-18(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b18-15+
InChIKeyJVDXHNUUQVHGBX-OBGWFSINSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
CID 139636800
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115874518
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845
methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
CID 3865024
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
CID 77271296
1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
2-anilino-1-(3-azaspiro[5.5]undecan-3-yl)ethanone;hydrochloride
CID 119768979
methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74229091
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid (CID 139636788) is (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid is CCOc1ccccc1/C=C(\CC(=O)N1CCC2(CCCC2)CC1)C(=O)O.
What is the InChIKey of (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is JVDXHNUUQVHGBX-OBGWFSINSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-27-19-8-4-3-7-17(19)15-18(21(25)26)16-20(24)23-13-11-22(12-14-23)9-5-6-10-22/h3-4,7-8,15H,2,5-6,9-14,16H2,1H3,(H,25,26)/b18-15+.
What are the key properties of (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid?
(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 371.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 139636788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).