methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C20H25N3O5 — CID 7348219

IUPACmethyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CNC(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-13(24)21-12-14-7-9-22(10-8-14)17-11-18(25)23(19(17)26)16-5-3-15(4-6-16)20(27)28-2/h3-6,14,17H,7-12H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyRTTUYQJFPHCXPQ-QGZVFWFLSA-N
MW387.44 g/mol
LogP0.95
Rot. Bonds5

About methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 7348219) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID7348219
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namemethyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CNC(C)=O)CC3)C2=O)cc1
InChIInChI=1S/C20H25N3O5/c1-13(24)21-12-14-7-9-22(10-8-14)17-11-18(25)23(19(17)26)16-5-3-15(4-6-16)20(27)28-2/h3-6,14,17H,7-12H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyRTTUYQJFPHCXPQ-QGZVFWFLSA-N
XLogP0.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.95
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

methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27890675
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92762684
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3296748
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109125
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 3148451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 7348219) is methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CNC(C)=O)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is RTTUYQJFPHCXPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13(24)21-12-14-7-9-22(10-8-14)17-11-18(25)23(19(17)26)16-5-3-15(4-6-16)20(27)28-2/h3-6,14,17H,7-12H2,1-2H3,(H,21,24)/t17-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 7348219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).