2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid

C14H15NO4 — CID 167838393

IUPAC2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)N2Cc3ccccc3C2)CCCO1
InChIInChI=1S/C14H15NO4/c16-12(14(13(17)18)6-3-7-19-14)15-8-10-4-1-2-5-11(10)9-15/h1-2,4-5H,3,6-9H2,(H,17,18)
InChIKeyWPWSZJGNOGRQHZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.16
Rot. Bonds2

About 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid

2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid (PubChem CID 167838393) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid
PubChem CID167838393
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1(C(=O)N2Cc3ccccc3C2)CCCO1
InChIInChI=1S/C14H15NO4/c16-12(14(13(17)18)6-3-7-19-14)15-8-10-4-1-2-5-11(10)9-15/h1-2,4-5H,3,6-9H2,(H,17,18)
InChIKeyWPWSZJGNOGRQHZ-UHFFFAOYSA-N
XLogP1.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

oxolane-2,2-dicarboxylic acid;hydrochloride
CID 69015616
1-(1,3-dihydroisoindole-2-carbonyl)cycloheptane-1-carbothioamide
CID 62230328
2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557235
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
[4-(aminomethyl)oxan-4-yl]-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)methanone;hydrochloride
CID 120930453
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 154832968
bromo 1,3-dihydroisoindole-2-carboxylate
CID 175323334
2-benzyloxolane-2-carboxylic acid
CID 18467992
3,4-dihydrochromene-2,2-dicarboxylic acid
CID 67576895
N-[4-[(2-methyloxolan-2-yl)methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 71573238

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid?
The IUPAC name of 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid (CID 167838393) is 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid?
The canonical SMILES for 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid is O=C(O)C1(C(=O)N2Cc3ccccc3C2)CCCO1.
What is the InChIKey of 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid?
The InChIKey is WPWSZJGNOGRQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(14(13(17)18)6-3-7-19-14)15-8-10-4-1-2-5-11(10)9-15/h1-2,4-5H,3,6-9H2,(H,17,18).
What are the key properties of 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid?
2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindole-2-carbonyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 167838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).