(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

C27H30N2O6 — CID 42380351

IUPAC(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H30N2O6/c1-33-17-21-9-5-6-12-28(21)24(30)14-27(20-7-3-2-4-8-20)15-25(31)29(26(27)32)16-19-10-11-22-23(13-19)35-18-34-22/h2-4,7-8,10-11,13,21H,5-6,9,12,14-18H2,1H3/t21-,27-/m1/s1
InChIKeyKKKMZZPPMCGREB-JIPXPUAJSA-N
MW478.55 g/mol
LogP3.03
Rot. Bonds7

About (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 42380351) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID42380351
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESCOC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C27H30N2O6/c1-33-17-21-9-5-6-12-28(21)24(30)14-27(20-7-3-2-4-8-20)15-25(31)29(26(27)32)16-19-10-11-22-23(13-19)35-18-34-22/h2-4,7-8,10-11,13,21H,5-6,9,12,14-18H2,1H3/t21-,27-/m1/s1
InChIKeyKKKMZZPPMCGREB-JIPXPUAJSA-N
XLogP3.03
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42407469
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 45182493
(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42168504
(3S)-3-[2-[(2S)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42429801
ethyl 2-[[2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]-methylamino]acetate
CID 42345198
(3R)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42318183
(3S)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 42360454
2-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 42438277
1-cyclopropyl-3-[2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 45188003
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-1-(2-methoxyethyl)-3-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 45193467
2-(1,3-benzodioxol-5-yl)-1-[2-(2,2-diphenylethyl)piperidin-1-yl]ethanone
CID 19034041
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (CID 42380351) is (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is COC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is KKKMZZPPMCGREB-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-33-17-21-9-5-6-12-28(21)24(30)14-27(20-7-3-2-4-8-20)15-25(31)29(26(27)32)16-19-10-11-22-23(13-19)35-18-34-22/h2-4,7-8,10-11,13,21H,5-6,9,12,14-18H2,1H3/t21-,27-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 478.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 42380351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).