ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate

C21H26N2O4 — CID 20880694

IUPACethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(26)16-11-7-13-23(14-16)18-17(19(24)20(18)25)22-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16,22H,2,6-7,10-14H2,1H3
InChIKeyGLHABMIAVNXQTQ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.11
Rot. Bonds8

About ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate

ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 20880694) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID20880694
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NCCCc3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C21H26N2O4/c1-2-27-21(26)16-11-7-13-23(14-16)18-17(19(24)20(18)25)22-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16,22H,2,6-7,10-14H2,1H3
InChIKeyGLHABMIAVNXQTQ-UHFFFAOYSA-N
XLogP2.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate (CID 20880694) is ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NCCCc3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is GLHABMIAVNXQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-27-21(26)16-11-7-13-23(14-16)18-17(19(24)20(18)25)22-12-6-10-15-8-4-3-5-9-15/h3-5,8-9,16,22H,2,6-7,10-14H2,1H3.
What are the key properties of ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,4-dioxo-2-(3-phenylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20880694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).