4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid

C12H17NO4 — CID 2047070

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/t8-,9+
InChIKeyPDTMETFOBGFEEU-DTORHVGOSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds4

About 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid

4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid (PubChem CID 2047070) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid
PubChem CID2047070
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/t8-,9+
InChIKeyPDTMETFOBGFEEU-DTORHVGOSA-N
XLogP1.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-dioxooctahydro-2H-isoindol-2-yl)hexanoic acid
CID 2854246
3-(1,3-Dioxo-octahydro-isoindol-2-yl)-propionic acid
CID 2770876
2-(1,3-Dioxo-octahydro-isoindol-2-yl)-butyric acid
CID 3137924
2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanoic acid
CID 3137923
2-(Pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2837862
(3aR,7aS)-2-(4-hydroxybutyl)hexahydro-1H-isoindole-1,3(2H)-dione
CID 154700090
(1,3-Dioxo-octahydro-isoindol-2-yl)-acetic acid
CID 2770875
3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid
CID 138970860
3-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 53449645
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetic acid
CID 1724516
3-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanoic acid
CID 1724522
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butanoic Acid
CID 2770877

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid (CID 2047070) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid?
The InChIKey is PDTMETFOBGFEEU-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h8-9H,1-7H2,(H,14,15)/t8-,9+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid?
4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]butanoic acid is sourced from PubChem (CID 2047070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).