ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate

C13H23N3O4 — CID 108940832

IUPACethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)NC(C)C)CC1
InChIInChI=1S/C13H23N3O4/c1-4-20-13(19)16-7-5-15(6-8-16)12(18)9-11(17)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,17)
InChIKeyJURYQCGUDUCADN-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.20
Rot. Bonds4

About ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate (PubChem CID 108940832) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
PubChem CID108940832
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nameethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)NC(C)C)CC1
InChIInChI=1S/C13H23N3O4/c1-4-20-13(19)16-7-5-15(6-8-16)12(18)9-11(17)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,17)
InChIKeyJURYQCGUDUCADN-UHFFFAOYSA-N
XLogP0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
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-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
CID 94692085
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
CID 61041311
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
ethyl 4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]piperidine-1-carboxylate
CID 28586107
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
ethyl 4-[2-(ethylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285439
ethyl 4-[2-(2-methylpropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110625492
ethyl azacycloundecane-1-carboxylate
CID 67670496

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate (CID 108940832) is ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)NC(C)C)CC1.
What is the InChIKey of ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate?
The InChIKey is JURYQCGUDUCADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-4-20-13(19)16-7-5-15(6-8-16)12(18)9-11(17)14-10(2)3/h10H,4-9H2,1-3H3,(H,14,17).
What are the key properties of ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108940832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).