1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid

C14H13NO5 — CID 789609

IUPAC1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C14H13NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,18,19)/t9-/m0/s1
InChIKeyKOVZEKMVDOCSHP-VIFPVBQESA-N
MW275.26 g/mol
LogP1.16
Rot. Bonds3

About 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid (PubChem CID 789609) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
PubChem CID789609
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C14H13NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,18,19)/t9-/m0/s1
InChIKeyKOVZEKMVDOCSHP-VIFPVBQESA-N
XLogP1.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
CID 1202024
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678142
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid (CID 789609) is 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid?
The InChIKey is KOVZEKMVDOCSHP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,18,19)/t9-/m0/s1.
What are the key properties of 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 789609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).