ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate

C14H25N3O4 — CID 108941411

IUPACethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)CC(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H25N3O4/c1-3-5-6-15-12(18)11-13(19)16-7-9-17(10-8-16)14(20)21-4-2/h3-11H2,1-2H3,(H,15,18)
InChIKeyMHJGTROZEVPHCW-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.59
Rot. Bonds6

About ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108941411) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108941411
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nameethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)CC(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H25N3O4/c1-3-5-6-15-12(18)11-13(19)16-7-9-17(10-8-16)14(20)21-4-2/h3-11H2,1-2H3,(H,15,18)
InChIKeyMHJGTROZEVPHCW-UHFFFAOYSA-N
XLogP0.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108943286
ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 109012229
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971033
ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
CID 94692085
ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
CID 108940832
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
N-butyl-4-oxo-4-piperazin-1-ylbutanamide
CID 39255839
ethyl 4-[1-(pentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978683
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[2-(butylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285441
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108941411) is ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate is CCCCNC(=O)CC(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is MHJGTROZEVPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-3-5-6-15-12(18)11-13(19)16-7-9-17(10-8-16)14(20)21-4-2/h3-11H2,1-2H3,(H,15,18).
What are the key properties of ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108941411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).