ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate

C12H20ClN3O4 — CID 108513828

IUPACethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCCCl)CC1
InChIInChI=1S/C12H20ClN3O4/c1-2-20-12(19)16-8-6-15(7-9-16)11(18)10(17)14-5-3-4-13/h2-9H2,1H3,(H,14,17)
InChIKeyQQTRLBIXCBTKKO-UHFFFAOYSA-N
MW305.76 g/mol
LogP0.03
Rot. Bonds4

About ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108513828) has the molecular formula C12H20ClN3O4 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108513828
Molecular FormulaC12H20ClN3O4
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Nameethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)NCCCCl)CC1
InChIInChI=1S/C12H20ClN3O4/c1-2-20-12(19)16-8-6-15(7-9-16)11(18)10(17)14-5-3-4-13/h2-9H2,1H3,(H,14,17)
InChIKeyQQTRLBIXCBTKKO-UHFFFAOYSA-N
XLogP0.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloropropyl piperazine-1-carboxylate
CID 166138834
Tert-butyl formate;1-(3-chloro-2-oxopropyl)piperazin-2-one
CID 174581867
ethyl 4-[(2R)-2-acetamidopropanoyl]piperazine-1-carboxylate
CID 30533616
ethyl 4-[(2S)-2-acetamidopropanoyl]piperazine-1-carboxylate
CID 30533621
Ethyl 4-(2-acetamidopropanoyl)piperazine-1-carboxylate
CID 43006845
Ethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
CID 47412083
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-ethylacetamide
CID 54875312
Ethyl 4-[2-oxo-2-(propylamino)ethyl]piperazine-1-carboxylate
CID 60644913
Ethyl 4-[2-(propylamino)acetyl]piperazine-1-carboxylate
CID 60648640
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-methylacetamide
CID 60953432
Ethyl 4-[2-(butylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 78791101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate (CID 108513828) is ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)NCCCCl)CC1.
What is the InChIKey of ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is QQTRLBIXCBTKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4/c1-2-20-12(19)16-8-6-15(7-9-16)11(18)10(17)14-5-3-4-13/h2-9H2,1H3,(H,14,17).
What are the key properties of ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chloropropylamino)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108513828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).