4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid

C15H21NO4 — CID 2916481

IUPAC4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C15H21NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyAEBPZIDTVZFESD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.80
Rot. Bonds2

About 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid

4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 2916481) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID2916481
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1
InChIInChI=1S/C15H21NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h9-12H,1-8H2,(H,19,20)
InChIKeyAEBPZIDTVZFESD-UHFFFAOYSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid (CID 2916481) is 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)C3CCCCC3C2=O)CC1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is AEBPZIDTVZFESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h9-12H,1-8H2,(H,19,20).
What are the key properties of 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2916481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).