ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate

C11H18N2O5 — CID 94692085

IUPACethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)OC)CC1
InChIInChI=1S/C11H18N2O5/c1-3-18-11(16)13-6-4-12(5-7-13)9(14)8-10(15)17-2/h3-8H2,1-2H3
InChIKeyIHHRCZCWYBSFBA-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.15
Rot. Bonds3

About ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate

ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate (PubChem CID 94692085) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
PubChem CID94692085
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)OC)CC1
InChIInChI=1S/C11H18N2O5/c1-3-18-11(16)13-6-4-12(5-7-13)9(14)8-10(15)17-2/h3-8H2,1-2H3
InChIKeyIHHRCZCWYBSFBA-UHFFFAOYSA-N
XLogP-0.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-oxo-3-(propan-2-ylamino)propanoyl]piperazine-1-carboxylate
CID 108940832
bis(2-ethoxy-2-oxoethyl) piperazine-1,4-dicarboxylate
CID 175064329
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
ethyl 4-[3-(3-methoxypropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108943286
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-[2-(2-methoxyethylamino)acetyl]piperazine-1-carboxylate
CID 71628424
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
ethyl 4-[2-(ethylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285439
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate (CID 94692085) is ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)OC)CC1.
What is the InChIKey of ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate?
The InChIKey is IHHRCZCWYBSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-3-18-11(16)13-6-4-12(5-7-13)9(14)8-10(15)17-2/h3-8H2,1-2H3.
What are the key properties of ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate?
ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-3-oxopropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 94692085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).