ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

C17H21ClFN3O4 — CID 108950255

IUPACethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClFN3O4/c1-2-26-17(25)22-7-5-11(6-8-22)20-15(23)10-16(24)21-12-3-4-14(19)13(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyGCYXWJKZQIOCDL-UHFFFAOYSA-N
MW385.82 g/mol
LogP2.54
Rot. Bonds5

About ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108950255) has the molecular formula C17H21ClFN3O4 and a molecular weight of 385.82 g/mol. Its IUPAC name is ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108950255
Molecular FormulaC17H21ClFN3O4
Molecular Weight385.82 g/mol
Exact Mass385.12
IUPAC Nameethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H21ClFN3O4/c1-2-26-17(25)22-7-5-11(6-8-22)20-15(23)10-16(24)21-12-3-4-14(19)13(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyGCYXWJKZQIOCDL-UHFFFAOYSA-N
XLogP2.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
ethyl 4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 51082659
ethyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]piperidine-1-carboxylate
CID 3279348
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950241
N'-(3-chloro-4-methylphenyl)-N-cycloheptylpropanediamide
CID 108951589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108950255) is ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is GCYXWJKZQIOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O4/c1-2-26-17(25)22-7-5-11(6-8-22)20-15(23)10-16(24)21-12-3-4-14(19)13(18)9-12/h3-4,9,11H,2,5-8,10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 385.82 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108950255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).