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

C17H24N2O5 — CID 119230156

IUPAC4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h10-13H,1-9H2,(H,18,20)(H,23,24)
InChIKeyQTGKIAMEKIIYKI-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.92
Rot. Bonds4

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

4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119230156) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID119230156
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h10-13H,1-9H2,(H,18,20)(H,23,24)
InChIKeyQTGKIAMEKIIYKI-UHFFFAOYSA-N
XLogP0.92
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 2708167
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-piperidin-3-ylacetamide
CID 119428298
4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 79526416
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906852
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55526270
N-cyclohexyl-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5059021
N-cyclohexyl-2-[(2S,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148226
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylcyclohexyl)acetamide
CID 27787243
1-[2-(cyclopropylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 39246836
1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908022
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 124729977

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 119230156) is 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(CN1C(=O)C2CCCCC2C1=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QTGKIAMEKIIYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h10-13H,1-9H2,(H,18,20)(H,23,24).
What are the key properties of 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).