ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate

C17H30N2O4 — CID 78794482

IUPACethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H30N2O4/c1-5-23-14(20)7-6-10-18-15(21)13-8-11-19(12-9-13)16(22)17(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)
InChIKeyJQHZJLJSHGARBX-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate

ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate (PubChem CID 78794482) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate
PubChem CID78794482
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nameethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C17H30N2O4/c1-5-23-14(20)7-6-10-18-15(21)13-8-11-19(12-9-13)16(22)17(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)
InChIKeyJQHZJLJSHGARBX-UHFFFAOYSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate (CID 78794482) is ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate?
The InChIKey is JQHZJLJSHGARBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-5-23-14(20)7-6-10-18-15(21)13-8-11-19(12-9-13)16(22)17(2,3)4/h13H,5-12H2,1-4H3,(H,18,21).
What are the key properties of ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate?
ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate has a molecular weight of 326.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 78794482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).