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

C16H19NO4 — CID 103997329

IUPAC2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)CC1CCCCO1)C2
InChIInChI=1S/C16H19NO4/c18-15(8-14-3-1-2-6-21-14)17-9-12-5-4-11(16(19)20)7-13(12)10-17/h4-5,7,14H,1-3,6,8-10H2,(H,19,20)
InChIKeyQSVYLDHSKAIMPE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds3

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

2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103997329) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103997329
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(C(=O)CC1CCCCO1)C2
InChIInChI=1S/C16H19NO4/c18-15(8-14-3-1-2-6-21-14)17-9-12-5-4-11(16(19)20)7-13(12)10-17/h4-5,7,14H,1-3,6,8-10H2,(H,19,20)
InChIKeyQSVYLDHSKAIMPE-UHFFFAOYSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
2-(cyclohexanecarbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997148
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
CID 114523259
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-methyloxolane-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997295
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
5-(oxan-2-yloxycarbamoyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 123685392
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110632671
1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110611235
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103997329) is 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CN(C(=O)CC1CCCCO1)C2.
What is the InChIKey of 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is QSVYLDHSKAIMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(8-14-3-1-2-6-21-14)17-9-12-5-4-11(16(19)20)7-13(12)10-17/h4-5,7,14H,1-3,6,8-10H2,(H,19,20).
What are the key properties of 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103997329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).