ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C20H26N2O4 — CID 2963164

IUPACethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)C1
InChIInChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3
InChIKeyJLCAGFRBKWHFOE-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.15
Rot. Bonds4

About ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 2963164) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID2963164
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)C1
InChIInChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3
InChIKeyJLCAGFRBKWHFOE-UHFFFAOYSA-N
XLogP2.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 2963164) is ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CC(=O)N(c3ccc(C)cc3)C2)C1.
What is the InChIKey of ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is JLCAGFRBKWHFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-26-20(25)15-5-4-10-21(12-15)19(24)16-11-18(23)22(13-16)17-8-6-14(2)7-9-17/h6-9,15-16H,3-5,10-13H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 2963164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).