5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid

C15H18N2O5 — CID 123685392

IUPAC5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C15H18N2O5/c18-14(16-22-13-3-1-2-6-21-13)10-4-5-11-8-17(15(19)20)9-12(11)7-10/h4-5,7,13H,1-3,6,8-9H2,(H,16,18)(H,19,20)
InChIKeyUUCGZPXFCBUHOF-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.87
Rot. Bonds3

About 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid

5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 123685392) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID123685392
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(NOC1CCCCO1)c1ccc2c(c1)CN(C(=O)O)C2
InChIInChI=1S/C15H18N2O5/c18-14(16-22-13-3-1-2-6-21-13)10-4-5-11-8-17(15(19)20)9-12(11)7-10/h4-5,7,13H,1-3,6,8-9H2,(H,16,18)(H,19,20)
InChIKeyUUCGZPXFCBUHOF-UHFFFAOYSA-N
XLogP1.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-6-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 87188952
3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 87189105
4-chloro-N-(oxan-2-yloxy)benzamide
CID 51103118
2-[2-(1H-indol-3-yl)acetyl]-N-(oxan-2-yloxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 86656589
3-benzamido-4-methyl-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52829145
4-(dimethylsulfamoyl)-N-(oxan-2-yloxy)benzamide
CID 51103221
4-(dimethylsulfamoyl)-N-[(2R)-oxan-2-yl]oxybenzamide
CID 94824413
3-(dimethylamino)-N-(oxan-2-yloxy)benzamide
CID 60612522
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
N-[(2S)-oxan-2-yl]oxy-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 52536018
N-[(2R)-oxan-2-yl]oxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 52536439

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 123685392) is 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid is O=C(NOC1CCCCO1)c1ccc2c(c1)CN(C(=O)O)C2.
What is the InChIKey of 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is UUCGZPXFCBUHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-14(16-22-13-3-1-2-6-21-13)10-4-5-11-8-17(15(19)20)9-12(11)7-10/h4-5,7,13H,1-3,6,8-9H2,(H,16,18)(H,19,20).
What are the key properties of 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid?
5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 123685392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).