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

C14H17NO3 — CID 107135412

IUPAC2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C1CCCOC1)C2
InChIInChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)13-2-1-5-18-9-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17)
InChIKeyGYJUOQMWAPLNCG-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.88
Rot. Bonds2

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

2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107135412) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107135412
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C1CCCOC1)C2
InChIInChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)13-2-1-5-18-9-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17)
InChIKeyGYJUOQMWAPLNCG-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999984
2-(oxolan-3-yl)-1,3-dihydroisoindol-5-amine
CID 66000511
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
3-(oxan-3-yl)benzotriazole-5-carboxylic acid
CID 82784419
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
2-piperidin-4-yl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 82582144
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82774135
1-(oxan-3-ylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 63361686
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid (CID 107135412) is 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C1CCCOC1)C2.
What is the InChIKey of 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is GYJUOQMWAPLNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)13-2-1-5-18-9-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17).
What are the key properties of 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107135412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).