ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate

C18H24F2N2O4 — CID 59311205

IUPACethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate
SMILESCCOC(=O)CCCONC(=O)c1cc(F)c(F)cc1NC1CCCC1
InChIInChI=1S/C18H24F2N2O4/c1-2-25-17(23)8-5-9-26-22-18(24)13-10-14(19)15(20)11-16(13)21-12-6-3-4-7-12/h10-12,21H,2-9H2,1H3,(H,22,24)
InChIKeyPJLSTCFFMGZPFK-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.32
Rot. Bonds9

About ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate

ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate (PubChem CID 59311205) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate
PubChem CID59311205
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nameethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate
SMILESCCOC(=O)CCCONC(=O)c1cc(F)c(F)cc1NC1CCCC1
InChIInChI=1S/C18H24F2N2O4/c1-2-25-17(23)8-5-9-26-22-18(24)13-10-14(19)15(20)11-16(13)21-12-6-3-4-7-12/h10-12,21H,2-9H2,1H3,(H,22,24)
InChIKeyPJLSTCFFMGZPFK-UHFFFAOYSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate?
The IUPAC name of ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate (CID 59311205) is ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate.
What is the SMILES notation for ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate?
The canonical SMILES for ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate is CCOC(=O)CCCONC(=O)c1cc(F)c(F)cc1NC1CCCC1.
What is the InChIKey of ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate?
The InChIKey is PJLSTCFFMGZPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-2-25-17(23)8-5-9-26-22-18(24)13-10-14(19)15(20)11-16(13)21-12-6-3-4-7-12/h10-12,21H,2-9H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate?
ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate has a molecular weight of 370.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclopentylamino)-4,5-difluorobenzoyl]amino]oxybutanoate is sourced from PubChem (CID 59311205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).