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

C18H20N2O5 — CID 119218493

IUPAC2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20N2O5/c21-15(19-14-8-4-1-5-11(14)9-16(22)23)10-20-17(24)12-6-2-3-7-13(12)18(20)25/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,21)(H,22,23)
InChIKeyHZTQGSTUDBBHQR-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.43
Rot. Bonds5

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

2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid (PubChem CID 119218493) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
PubChem CID119218493
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H20N2O5/c21-15(19-14-8-4-1-5-11(14)9-16(22)23)10-20-17(24)12-6-2-3-7-13(12)18(20)25/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,21)(H,22,23)
InChIKeyHZTQGSTUDBBHQR-UHFFFAOYSA-N
XLogP1.43
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 51659294
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
CID 55677963
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 46644276
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
CID 120603377
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2654454
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 97082969
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
CID 92863277
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009215

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid (CID 119218493) is 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid?
The InChIKey is HZTQGSTUDBBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-15(19-14-8-4-1-5-11(14)9-16(22)23)10-20-17(24)12-6-2-3-7-13(12)18(20)25/h1,4-5,8,12-13H,2-3,6-7,9-10H2,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid?
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid has a molecular weight of 344.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119218493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).