ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate

C16H29N3O4 — CID 108965329

IUPACethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)N(CC)CC)CC1
InChIInChI=1S/C16H29N3O4/c1-6-17(7-2)13(20)16(4,5)14(21)18-9-11-19(12-10-18)15(22)23-8-3/h6-12H2,1-5H3
InChIKeyXTMZEZQFUICJTL-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.18
Rot. Bonds5

About ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108965329) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108965329
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Nameethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)N(CC)CC)CC1
InChIInChI=1S/C16H29N3O4/c1-6-17(7-2)13(20)16(4,5)14(21)18-9-11-19(12-10-18)15(22)23-8-3/h6-12H2,1-5H3
InChIKeyXTMZEZQFUICJTL-UHFFFAOYSA-N
XLogP1.18
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
CID 108957032
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
CID 58311504
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide
CID 108960910
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505
CID 58731641
CID 58731641
2-[(4-ethoxycarbonylpiperazine-1-carbonyl)-methylamino]-2-methylpropanoic acid
CID 107877501
bis(2-ethoxy-2-oxoethyl) piperazine-1,4-dicarboxylate
CID 175064329

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (CID 108965329) is ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)N(CC)CC)CC1.
What is the InChIKey of ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is XTMZEZQFUICJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-6-17(7-2)13(20)16(4,5)14(21)18-9-11-19(12-10-18)15(22)23-8-3/h6-12H2,1-5H3.
What are the key properties of ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108965329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).