ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate

C21H28N2O5 — CID 2858493

IUPACethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C21H28N2O5/c1-3-13-28-17-7-5-16(6-8-17)23-19(24)14-18(20(23)25)22-11-9-15(10-12-22)21(26)27-4-2/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyWLRBRLHIZWBIQE-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.38
Rot. Bonds7

About ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 2858493) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID2858493
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1
InChIInChI=1S/C21H28N2O5/c1-3-13-28-17-7-5-16(6-8-17)23-19(24)14-18(20(23)25)22-11-9-15(10-12-22)21(26)27-4-2/h5-8,15,18H,3-4,9-14H2,1-2H3
InChIKeyWLRBRLHIZWBIQE-UHFFFAOYSA-N
XLogP2.38
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.38
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

2,5-Pyrrolidinedione, 1-(4-methoxyphenyl)-3-(1-piperidinyl)-
CID 2732613
5-Oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2741833
1-Ethyl-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2950914
1-(4-Ethoxyphenyl)-3-[(tetrahydro-2-furanylmethyl)amino]-2,5-pyrrolidinedione
CID 3139874
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845
N-cyclohexyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3153910
4-[(2,6-Dimethylmorpholin-4-yl)carbonyl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 6457883
1-(4-Methoxyphenyl)-4-(morpholin-4-ylcarbonyl)pyrrolidin-2-one
CID 6458630
1-(2-Ethoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 6459126
1-(4-Methoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 6460167
4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 6494498
2-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16246250

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate (CID 2858493) is ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate is CCCOc1ccc(N2C(=O)CC(N3CCC(C(=O)OCC)CC3)C2=O)cc1.
What is the InChIKey of ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is WLRBRLHIZWBIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-13-28-17-7-5-16(6-8-17)23-19(24)14-18(20(23)25)22-11-9-15(10-12-22)21(26)27-4-2/h5-8,15,18H,3-4,9-14H2,1-2H3.
What are the key properties of ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 2858493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).