ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

C23H31N3O6 — CID 45230903

IUPACethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOC)C2=O)CC1
InChIInChI=1S/C23H31N3O6/c1-3-32-22(30)25-13-11-24(12-14-25)19(27)16-23(18-8-5-4-6-9-18)17-20(28)26(21(23)29)10-7-15-31-2/h4-6,8-9H,3,7,10-17H2,1-2H3
InChIKeyROYCOKPWBSADNS-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.41
Rot. Bonds8

About ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 45230903) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID45230903
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nameethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOC)C2=O)CC1
InChIInChI=1S/C23H31N3O6/c1-3-32-22(30)25-13-11-24(12-14-25)19(27)16-23(18-8-5-4-6-9-18)17-20(28)26(21(23)29)10-7-15-31-2/h4-6,8-9H,3,7,10-17H2,1-2H3
InChIKeyROYCOKPWBSADNS-UHFFFAOYSA-N
XLogP1.41
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 42274081
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
CID 45234351
ethyl 4-[2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 45239394
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26333176
(2S)-2-[[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]amino]-4-methylpentanamide
CID 45169809
(3S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 42424315
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26363699
1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45174557
2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]acetamide
CID 125167895
(3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42436297
ethyl (3R)-1-[2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42471463
N-[3-(benzotriazol-1-yl)propyl]-2-[(3S)-1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamide
CID 42454984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate (CID 45230903) is ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC2(c3ccccc3)CC(=O)N(CCCOC)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ROYCOKPWBSADNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-3-32-22(30)25-13-11-24(12-14-25)19(27)16-23(18-8-5-4-6-9-18)17-20(28)26(21(23)29)10-7-15-31-2/h4-6,8-9H,3,7,10-17H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 45230903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).