ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate

C13H20F2N2O3 — CID 136572249

IUPACethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C13H20F2N2O3/c1-2-20-11(18)4-3-7-16-13(19)17-8-5-10(6-9-17)12(14)15/h2-9H2,1H3,(H,16,19)
InChIKeyGTZOAJLQYDDBDG-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.29
Rot. Bonds5

About ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate

ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate (PubChem CID 136572249) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate
PubChem CID136572249
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nameethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1CCC(=C(F)F)CC1
InChIInChI=1S/C13H20F2N2O3/c1-2-20-11(18)4-3-7-16-13(19)17-8-5-10(6-9-17)12(14)15/h2-9H2,1H3,(H,16,19)
InChIKeyGTZOAJLQYDDBDG-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
4-[[4-(2-ethoxy-2-oxoethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122021590
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
CID 127591993
ethyl 6-[[4-(2-methylsulfanylphenyl)piperazine-1-carbonyl]amino]hexanoate
CID 3719162
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
ethyl 4-[(3-methylpyrrolidine-3-carbonyl)amino]butanoate
CID 64576192
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 6-[[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]hexanoate
CID 5182979
1-[(4-ethoxy-4-oxobutyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate (CID 136572249) is ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)N1CCC(=C(F)F)CC1.
What is the InChIKey of ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate?
The InChIKey is GTZOAJLQYDDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-2-20-11(18)4-3-7-16-13(19)17-8-5-10(6-9-17)12(14)15/h2-9H2,1H3,(H,16,19).
What are the key properties of ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate?
ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate has a molecular weight of 290.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(difluoromethylidene)piperidine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 136572249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).