2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid

C14H17NO3 — CID 82163482

IUPAC2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CC1CCCO1)C2
InChIInChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)9-13-2-1-5-18-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17)
InChIKeyVIMWBRIWRFHSCU-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.88
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163482) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163482
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(CC1CCCO1)C2
InChIInChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)9-13-2-1-5-18-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17)
InChIKeyVIMWBRIWRFHSCU-UHFFFAOYSA-N
XLogP1.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-(oxolan-2-ylmethyl)-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-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
N-methyl-1-[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methanamine
CID 82163765
4-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 146134662
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1-(oxolan-2-ylmethyl)indole-5-carboxylic acid
CID 63749653
2-(oxan-3-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107135412
1-(oxan-2-ylmethyl)indole-5-carboxylic acid
CID 63935795
2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 55337903
[(3S,5R)-5-benzoyl-1-(oxolan-2-ylmethyl)-4-phenylpiperidin-3-yl]-phenylmethanone
CID 68880506
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 82163482) is 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(CC1CCCO1)C2.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is VIMWBRIWRFHSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)10-3-4-11-7-15(8-12(11)6-10)9-13-2-1-5-18-13/h3-4,6,13H,1-2,5,7-9H2,(H,16,17).
What are the key properties of 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).