ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate

C20H23N3O5 — CID 3245730

IUPACethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-20(27)13-5-7-14(8-6-13)22-15(24)9-10-21-16-17(19(26)18(16)25)23-11-3-4-12-23/h5-8,21H,2-4,9-12H2,1H3,(H,22,24)
InChIKeyKWLFUPSRXNWUHF-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.50
Rot. Bonds8

About ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate

ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate (PubChem CID 3245730) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate
PubChem CID3245730
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1
InChIInChI=1S/C20H23N3O5/c1-2-28-20(27)13-5-7-14(8-6-13)22-15(24)9-10-21-16-17(19(26)18(16)25)23-11-3-4-12-23/h5-8,21H,2-4,9-12H2,1H3,(H,22,24)
InChIKeyKWLFUPSRXNWUHF-UHFFFAOYSA-N
XLogP1.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-(3-methoxyphenyl)propanamide
CID 46271641
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-(propylamino)propanoylamino]benzoate
CID 109011620
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-(2-methoxyanilino)propanoylamino]benzoate
CID 109039451
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295
ethyl 4-[3-(2,4-dioxo-3,5,6,7-tetrahydroindol-1-yl)propanoylamino]benzoate
CID 86586941
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate (CID 3245730) is ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCNc2c(N3CCCC3)c(=O)c2=O)cc1.
What is the InChIKey of ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate?
The InChIKey is KWLFUPSRXNWUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-28-20(27)13-5-7-14(8-6-13)22-15(24)9-10-21-16-17(19(26)18(16)25)23-11-3-4-12-23/h5-8,21H,2-4,9-12H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate?
ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]propanoylamino]benzoate is sourced from PubChem (CID 3245730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).