(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid

C14H11NO4 — CID 175815475

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1[C@@]1(C(=O)O)CC12CC2
InChIInChI=1S/C14H11NO4/c16-10-8-3-1-2-4-9(8)11(17)15(10)14(12(18)19)7-13(14)5-6-13/h1-4H,5-7H2,(H,18,19)/t14-/m1/s1
InChIKeyQNAUEFMDMIMADJ-CQSZACIVSA-N
MW257.24 g/mol
LogP1.29
Rot. Bonds2

About (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid (PubChem CID 175815475) has the molecular formula C14H11NO4 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid
PubChem CID175815475
Molecular FormulaC14H11NO4
Molecular Weight257.24 g/mol
Exact Mass257.07
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1[C@@]1(C(=O)O)CC12CC2
InChIInChI=1S/C14H11NO4/c16-10-8-3-1-2-4-9(8)11(17)15(10)14(12(18)19)7-13(14)5-6-13/h1-4H,5-7H2,(H,18,19)/t14-/m1/s1
InChIKeyQNAUEFMDMIMADJ-CQSZACIVSA-N
XLogP1.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
cis-(1R,2S)-1-(1,3-dioxoisoindol-2-yl)cyclopropane-1,2-dicarboxylic acid
CID 95989830
1-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxamide
CID 21441264
1-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-2-methyl-2-phenylcyclopropane-1-carboxamide
CID 123953058
1-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
2-(1-sulfanylcyclohexyl)isoindole-1,3-dione
CID 88768077
2-[3-(1,3-dioxoisoindol-2-yl)-1,3,5,5-tetramethylcyclohexyl]isoindole-1,3-dione
CID 70464685
2-[(2S)-1-hydroxy-2-(hydroxymethyl)pyrrolidin-2-yl]isoindole-1,3-dione
CID 67091098
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
1-chloro-3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 138524800
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid (CID 175815475) is (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid is O=C1c2ccccc2C(=O)N1[C@@]1(C(=O)O)CC12CC2.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid?
The InChIKey is QNAUEFMDMIMADJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H11NO4/c16-10-8-3-1-2-4-9(8)11(17)15(10)14(12(18)19)7-13(14)5-6-13/h1-4H,5-7H2,(H,18,19)/t14-/m1/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)spiro[2.2]pentane-2-carboxylic acid is sourced from PubChem (CID 175815475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).