(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

C27H32N2O4 — CID 42168504

IUPAC(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCOC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H32N2O4/c1-20-10-6-7-14-23(20)27(16-24(30)28-15-9-8-13-22(28)19-33-2)17-25(31)29(26(27)32)18-21-11-4-3-5-12-21/h3-7,10-12,14,22H,8-9,13,15-19H2,1-2H3/t22-,27-/m1/s1
InChIKeyUNYLTXSCLNMVQM-AJTFRIOCSA-N
MW448.56 g/mol
LogP3.61
Rot. Bonds7

About (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 42168504) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID42168504
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
SMILESCOC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H32N2O4/c1-20-10-6-7-14-23(20)27(16-24(30)28-15-9-8-13-22(28)19-33-2)17-25(31)29(26(27)32)18-21-11-4-3-5-12-21/h3-7,10-12,14,22H,8-9,13,15-19H2,1-2H3/t22-,27-/m1/s1
InChIKeyUNYLTXSCLNMVQM-AJTFRIOCSA-N
XLogP3.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 42380351
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913
(3R)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483437
(3S)-3-[2-[(2S)-2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 42483438
(3S)-3-[2-[(2S)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 42429801
(3S)-3-[2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 125165182
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
(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
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42436680
1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45165812
3-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45187469
ethyl (2S)-1-[2-[(3R)-1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-2-carboxylate
CID 26274347

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione (CID 42168504) is (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione is COC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is UNYLTXSCLNMVQM-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-20-10-6-7-14-23(20)27(16-24(30)28-15-9-8-13-22(28)19-33-2)17-25(31)29(26(27)32)18-21-11-4-3-5-12-21/h3-7,10-12,14,22H,8-9,13,15-19H2,1-2H3/t22-,27-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione?
(3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 448.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[2-[(2R)-2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42168504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).