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

C20H26N2O5 — CID 124833210

IUPACethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(C)ccc3OC)C2=O)C1
InChIInChI=1S/C20H26N2O5/c1-4-27-20(25)14-6-5-9-21(12-14)16-11-18(23)22(19(16)24)15-10-13(2)7-8-17(15)26-3/h7-8,10,14,16H,4-6,9,11-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyDGGODKVUHYOOCK-HOCLYGCPSA-N
MW374.44 g/mol
LogP1.91
Rot. Bonds5

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

ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 124833210) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID124833210
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(C)ccc3OC)C2=O)C1
InChIInChI=1S/C20H26N2O5/c1-4-27-20(25)14-6-5-9-21(12-14)16-11-18(23)22(19(16)24)15-10-13(2)7-8-17(15)26-3/h7-8,10,14,16H,4-6,9,11-12H2,1-3H3/t14-,16-/m0/s1
InChIKeyDGGODKVUHYOOCK-HOCLYGCPSA-N
XLogP1.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.91
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

ethyl (3S)-1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124769337
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl (3S)-1-[(3S)-1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833219
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
ethyl (3R)-1-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27518629
ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29101454
ethyl (3S)-1-[(3R)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27522214
ethyl 1-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 17324682

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 124833210) is ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3cc(C)ccc3OC)C2=O)C1.
What is the InChIKey of ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is DGGODKVUHYOOCK-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-27-20(25)14-6-5-9-21(12-14)16-11-18(23)22(19(16)24)15-10-13(2)7-8-17(15)26-3/h7-8,10,14,16H,4-6,9,11-12H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 124833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).