4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid

C22H29NO3 — CID 54232434

IUPAC4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid
SMILESCC(C)c1ccc(C=C(CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C22H29NO3/c1-15(2)17-9-7-16(8-10-17)11-20(22(25)26)12-21(24)23-13-18-5-3-4-6-19(18)14-23/h7-11,15,18-19H,3-6,12-14H2,1-2H3,(H,25,26)/t18-,19+
InChIKeyQKFFJVACNOYUPJ-KDURUIRLSA-N
MW355.48 g/mol
LogP4.32
Rot. Bonds5

About 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid

4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid (PubChem CID 54232434) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid
PubChem CID54232434
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid
SMILESCC(C)c1ccc(C=C(CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C22H29NO3/c1-15(2)17-9-7-16(8-10-17)11-20(22(25)26)12-21(24)23-13-18-5-3-4-6-19(18)14-23/h7-11,15,18-19H,3-6,12-14H2,1-2H3,(H,25,26)/t18-,19+
InChIKeyQKFFJVACNOYUPJ-KDURUIRLSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.32
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

4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
CID 69054034
(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 67759515
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
CID 69029327
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[benzoyl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845651
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845695
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-3-amino-3-phenylpropan-1-one;hydrochloride
CID 119951607
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845719
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-oxo-2-(3-phenylpropylamino)ethoxy]phenyl]methylidene]butanoate
CID 139845709
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 141181267
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]propoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845724

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid?
The IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid (CID 54232434) is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid.
What is the SMILES notation for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid?
The canonical SMILES for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid is CC(C)c1ccc(C=C(CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1.
What is the InChIKey of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid?
The InChIKey is QKFFJVACNOYUPJ-KDURUIRLSA-N. The full InChI is InChI=1S/C22H29NO3/c1-15(2)17-9-7-16(8-10-17)11-20(22(25)26)12-21(24)23-13-18-5-3-4-6-19(18)14-23/h7-11,15,18-19H,3-6,12-14H2,1-2H3,(H,25,26)/t18-,19+.
What are the key properties of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid?
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 54232434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).