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

C20H26N2O6 — CID 29101454

IUPACethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2=O)CC1
InChIInChI=1S/C20H26N2O6/c1-4-28-20(25)13-7-9-21(10-8-13)16-12-18(23)22(19(16)24)15-11-14(26-2)5-6-17(15)27-3/h5-6,11,13,16H,4,7-10,12H2,1-3H3/t16-/m0/s1
InChIKeyQUIPUWHZJWDDLH-INIZCTEOSA-N
MW390.44 g/mol
LogP1.61
Rot. Bonds6

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

ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 29101454) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID29101454
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2=O)CC1
InChIInChI=1S/C20H26N2O6/c1-4-28-20(25)13-7-9-21(10-8-13)16-12-18(23)22(19(16)24)15-11-14(26-2)5-6-17(15)27-3/h5-6,11,13,16H,4,7-10,12H2,1-3H3/t16-/m0/s1
InChIKeyQUIPUWHZJWDDLH-INIZCTEOSA-N
XLogP1.61
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.61
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

ethyl (3S)-1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124769337
ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833210
ethyl (3S)-1-[(3S)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833219
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl 1-[(3R)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 92698727
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 29101454) is ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@H]2CC(=O)N(c3cc(OC)ccc3OC)C2=O)CC1.
What is the InChIKey of ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is QUIPUWHZJWDDLH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-28-20(25)13-7-9-21(10-8-13)16-12-18(23)22(19(16)24)15-11-14(26-2)5-6-17(15)27-3/h5-6,11,13,16H,4,7-10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 29101454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).