[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride

C23H28ClN3O6 — CID 68707491

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
SMILESCC(C)[C@@H](C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1.Cl
InChIInChI=1S/C23H27N3O6.ClH/c1-14(2)19(24-11-5-6-12-24)23(31)32-13-25-18(27)10-9-17(22(25)30)26-20(28)15-7-3-4-8-16(15)21(26)29;/h3-4,7-8,14,17,19H,5-6,9-13H2,1-2H3;1H/t17?,19-;/m0./s1
InChIKeyNFXQTJJGNZHYLK-YHBSKVLESA-N
MW477.95 g/mol
LogP1.84
Rot. Bonds6

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride (PubChem CID 68707491) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
PubChem CID68707491
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
SMILESCC(C)[C@@H](C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1.Cl
InChIInChI=1S/C23H27N3O6.ClH/c1-14(2)19(24-11-5-6-12-24)23(31)32-13-25-18(27)10-9-17(22(25)30)26-20(28)15-7-3-4-8-16(15)21(26)29;/h3-4,7-8,14,17,19H,5-6,9-13H2,1-2H3;1H/t17?,19-;/m0./s1
InChIKeyNFXQTJJGNZHYLK-YHBSKVLESA-N
XLogP1.84
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phthalimide, N-((morpholinocarbonyl)methyl)-
CID 95006
2-Phthalimidobutyrolactone
CID 2783926
N-Phthaloyl-DL-glutamic anhydride
CID 92193
Cps-11
CID 9900574
N-Methylthalidomide
CID 101195
Methyl 2-phthalimidoacetate
CID 277790
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
2-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 660902
Ethyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-YL)piperidine-1-carboxylate
CID 5309241
2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
N-Phthaloylalanine methyl ester
CID 599930
(1,3,5,7-Tetraoxo-6-propoxycarbonylmethyl-3,5,6,7-tetrahydro-1H-pyrrolo[3,4-f]isoindol-2-yl)-acetic acid propyl ester
CID 652085

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride (CID 68707491) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride is CC(C)[C@@H](C(=O)OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)N1CCCC1.Cl.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride?
The InChIKey is NFXQTJJGNZHYLK-YHBSKVLESA-N. The full InChI is InChI=1S/C23H27N3O6.ClH/c1-14(2)19(24-11-5-6-12-24)23(31)32-13-25-18(27)10-9-17(22(25)30)26-20(28)15-7-3-4-8-16(15)21(26)29;/h3-4,7-8,14,17,19H,5-6,9-13H2,1-2H3;1H/t17?,19-;/m0./s1.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride has a molecular weight of 477.95 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride is sourced from PubChem (CID 68707491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).