ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H29ClN2O4 — CID 41284746

IUPACethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29ClN2O4/c1-2-33-26(32)20-7-11-22(12-8-20)29-24(30)17-23(25(29)31)28-15-13-19(14-16-28)4-3-18-5-9-21(27)10-6-18/h5-12,19,23H,2-4,13-17H2,1H3/t23-/m1/s1
InChIKeySYOZSPZHZBPQPE-HSZRJFAPSA-N
MW468.98 g/mol
LogP4.49
Rot. Bonds7

About ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 41284746) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID41284746
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Nameethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1
InChIInChI=1S/C26H29ClN2O4/c1-2-33-26(32)20-7-11-22(12-8-20)29-24(30)17-23(25(29)31)28-15-13-19(14-16-28)4-3-18-5-9-21(27)10-6-18/h5-12,19,23H,2-4,13-17H2,1H3/t23-/m1/s1
InChIKeySYOZSPZHZBPQPE-HSZRJFAPSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 41284746) is ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SYOZSPZHZBPQPE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-2-33-26(32)20-7-11-22(12-8-20)29-24(30)17-23(25(29)31)28-15-13-19(14-16-28)4-3-18-5-9-21(27)10-6-18/h5-12,19,23H,2-4,13-17H2,1H3/t23-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 468.98 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 41284746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).