4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid

C14H19NO4 — CID 124761876

IUPAC4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
SMILESCC[C@@H]1C=CC[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]21
InChIInChI=1S/C14H19NO4/c1-2-9-5-3-6-10-12(9)14(19)15(13(10)18)8-4-7-11(16)17/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,16,17)/t9-,10+,12+/m1/s1
InChIKeySLAQTBMRVJUFIJ-SCVCMEIPSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds5

About 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid

4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid (PubChem CID 124761876) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
PubChem CID124761876
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
SMILESCC[C@@H]1C=CC[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]21
InChIInChI=1S/C14H19NO4/c1-2-9-5-3-6-10-12(9)14(19)15(13(10)18)8-4-7-11(16)17/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,16,17)/t9-,10+,12+/m1/s1
InChIKeySLAQTBMRVJUFIJ-SCVCMEIPSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 40623766
4-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid
CID 31581541
4-[(2S,6R,8R,12S)-10-(3-carboxypropyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]butanoic acid
CID 99719684
5-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114512330
2-[(3aR,4R,7aR)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 11892472
N-(3,4-dichlorophenyl)-2-(4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3157341
6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 142697681
4-ethyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 54179901
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6638347
[(3aS,4R,7aS)-2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate;acetic acid
CID 153353678
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-propan-2-ylbutanamide
CID 8817641
(3aR,4R,7aS)-4-diethoxyphosphoryl-2-hex-5-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 71485311

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid (CID 124761876) is 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid is CC[C@@H]1C=CC[C@@H]2C(=O)N(CCCC(=O)O)C(=O)[C@H]21.
What is the InChIKey of 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid?
The InChIKey is SLAQTBMRVJUFIJ-SCVCMEIPSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-9-5-3-6-10-12(9)14(19)15(13(10)18)8-4-7-11(16)17/h3,5,9-10,12H,2,4,6-8H2,1H3,(H,16,17)/t9-,10+,12+/m1/s1.
What are the key properties of 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid?
4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,7aS)-4-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butanoic acid is sourced from PubChem (CID 124761876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).