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

C18H21ClN2O4 — CID 40975505

IUPACethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)C1
InChIInChI=1S/C18H21ClN2O4/c1-2-25-18(24)12-5-4-8-20(11-12)15-10-16(22)21(17(15)23)14-7-3-6-13(19)9-14/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3/t12-,15-/m1/s1
InChIKeyUTJOECJLQARVSW-IUODEOHRSA-N
MW364.83 g/mol
LogP2.25
Rot. Bonds4

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

ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (PubChem CID 40975505) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
PubChem CID40975505
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Nameethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)C1
InChIInChI=1S/C18H21ClN2O4/c1-2-25-18(24)12-5-4-8-20(11-12)15-10-16(22)21(17(15)23)14-7-3-6-13(19)9-14/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3/t12-,15-/m1/s1
InChIKeyUTJOECJLQARVSW-IUODEOHRSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl)piperidine-3-carboxylate
CID 3429862
ethyl (3S)-1-[(3R)-1-(2,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27522214
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833282
ethyl (3S)-1-[(3R)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27520271
ethyl (3R)-1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6550217
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 (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
(3S)-1-(3-chlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 793181

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate (CID 40975505) is ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)C1.
What is the InChIKey of ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
The InChIKey is UTJOECJLQARVSW-IUODEOHRSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-2-25-18(24)12-5-4-8-20(11-12)15-10-16(22)21(17(15)23)14-7-3-6-13(19)9-14/h3,6-7,9,12,15H,2,4-5,8,10-11H2,1H3/t12-,15-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate has a molecular weight of 364.83 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate is sourced from PubChem (CID 40975505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).