methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

C20H26N2O5 — CID 51613197

IUPACmethyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H]2CC(=O)N(CCc3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C20H26N2O5/c1-26-16-5-3-14(4-6-16)7-12-22-18(23)13-17(19(22)24)21-10-8-15(9-11-21)20(25)27-2/h3-6,15,17H,7-13H2,1-2H3/t17-/m0/s1
InChIKeyPAUOQMLMQNQOSZ-KRWDZBQOSA-N
MW374.44 g/mol
LogP1.25
Rot. Bonds6

About methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 51613197) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID51613197
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namemethyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN([C@H]2CC(=O)N(CCc3ccc(OC)cc3)C2=O)CC1
InChIInChI=1S/C20H26N2O5/c1-26-16-5-3-14(4-6-16)7-12-22-18(23)13-17(19(22)24)21-10-8-15(9-11-21)20(25)27-2/h3-6,15,17H,7-13H2,1-2H3/t17-/m0/s1
InChIKeyPAUOQMLMQNQOSZ-KRWDZBQOSA-N
XLogP1.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.25
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

(3S)-3-(4-benzylpiperidin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 1356764
methyl 1-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 1221433
(3S)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928103
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928102
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
methyl 1-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 8001406
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[4-(4-methoxyphenyl)butan-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692566
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29101454
1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 17118443
(5S)-3-[2-(4-methoxyphenyl)ethyl]-5-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 75491171

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 51613197) is methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN([C@H]2CC(=O)N(CCc3ccc(OC)cc3)C2=O)CC1.
What is the InChIKey of methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is PAUOQMLMQNQOSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-26-16-5-3-14(4-6-16)7-12-22-18(23)13-17(19(22)24)21-10-8-15(9-11-21)20(25)27-2/h3-6,15,17H,7-13H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 51613197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).