3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate

C22H19N2O6- — CID 9325606

IUPAC3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate
SMILESCc1c(C(=O)[O-])cccc1C(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H20N2O6/c1-12-15(5-2-6-16(12)22(28)29)19(25)23-13-7-8-17-18(10-13)21(27)24(20(17)26)11-14-4-3-9-30-14/h2,5-8,10,14H,3-4,9,11H2,1H3,(H,23,25)(H,28,29)/p-1/t14-/m0/s1
InChIKeyGGTUUTUJJYSYAO-AWEZNQCLSA-M
MW407.40 g/mol
LogP1.39
Rot. Bonds5

About 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate

3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate (PubChem CID 9325606) has the molecular formula C22H19N2O6- and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate.

Molecular Properties

Compound Name3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate
PubChem CID9325606
Molecular FormulaC22H19N2O6-
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate
SMILESCc1c(C(=O)[O-])cccc1C(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H20N2O6/c1-12-15(5-2-6-16(12)22(28)29)19(25)23-13-7-8-17-18(10-13)21(27)24(20(17)26)11-14-4-3-9-30-14/h2,5-8,10,14H,3-4,9,11H2,1H3,(H,23,25)(H,28,29)/p-1/t14-/m0/s1
InChIKeyGGTUUTUJJYSYAO-AWEZNQCLSA-M
XLogP1.39
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
CID 17362198
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
5-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 17296711
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
CID 17362239
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-methoxybenzamide
CID 17362416
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-fluorobenzamide
CID 17361913

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate?
The IUPAC name of 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate (CID 9325606) is 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate.
What is the SMILES notation for 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate?
The canonical SMILES for 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate is Cc1c(C(=O)[O-])cccc1C(=O)Nc1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate?
The InChIKey is GGTUUTUJJYSYAO-AWEZNQCLSA-M. The full InChI is InChI=1S/C22H20N2O6/c1-12-15(5-2-6-16(12)22(28)29)19(25)23-13-7-8-17-18(10-13)21(27)24(20(17)26)11-14-4-3-9-30-14/h2,5-8,10,14H,3-4,9,11H2,1H3,(H,23,25)(H,28,29)/p-1/t14-/m0/s1.
What are the key properties of 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate?
3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate has a molecular weight of 407.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate is sourced from PubChem (CID 9325606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).