4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid

C16H17NO4 — CID 12771327

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h1-4,10-11H,5-9H2,(H,20,21)
InChIKeyRIJODRJTQHQJND-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.17
Rot. Bonds3

About 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid

4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 12771327) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID12771327
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h1-4,10-11H,5-9H2,(H,20,21)
InChIKeyRIJODRJTQHQJND-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.17
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

N-phthaloyl-L-glutamic acid
CID 160453
N-Phthaloylglycine
CID 20825
3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
(1s,2r)-2-{[(1s)-1-[(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)methyl]-3,4-Dihydroisoquinolin-2(1h)-Yl]carbonyl}cyclohexanecarboxylic Acid
CID 56840728
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
N-Cyclohexylphthalimide
CID 225739
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
Phthalimidoperoxycaproic acid
CID 9860421

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 12771327) is 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RIJODRJTQHQJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h1-4,10-11H,5-9H2,(H,20,21).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).