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

C20H24N2O5 — CID 124833282

IUPACethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)C1
InChIInChI=1S/C20H24N2O5/c1-3-27-20(26)15-5-4-10-21(12-15)17-11-18(24)22(19(17)25)16-8-6-14(7-9-16)13(2)23/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyQEMDEGFSODTGJP-WBVHZDCISA-N
MW372.42 g/mol
LogP1.80
Rot. Bonds5

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

ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 124833282) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID124833282
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nameethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)C1
InChIInChI=1S/C20H24N2O5/c1-3-27-20(26)15-5-4-10-21(12-15)17-11-18(24)22(19(17)25)16-8-6-14(7-9-16)13(2)23/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyQEMDEGFSODTGJP-WBVHZDCISA-N
XLogP1.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.80
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-[(3R)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27520271
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl (3R)-1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6550217
ethyl 1-(1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl)piperidine-3-carboxylate
CID 3429862
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 40975505
ethyl (3R)-1-[(3S)-1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124832505
ethyl (3R)-1-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27518629
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
ethyl (3S)-1-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 7341851
ethyl (3S)-1-[(3S)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833210
ethyl 1-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 3754828

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 124833282) is ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(C(C)=O)cc3)C2=O)C1.
What is the InChIKey of ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is QEMDEGFSODTGJP-WBVHZDCISA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-27-20(26)15-5-4-10-21(12-15)17-11-18(24)22(19(17)25)16-8-6-14(7-9-16)13(2)23/h6-9,15,17H,3-5,10-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 124833282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).