ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate

C16H27N3O7S — CID 108527336

IUPACethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N(CCOC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H27N3O7S/c1-3-26-16(22)18-7-5-17(6-8-18)14(20)15(21)19(9-10-25-2)13-4-11-27(23,24)12-13/h13H,3-12H2,1-2H3
InChIKeyZURBBHPYSXIXNK-UHFFFAOYSA-N
MW405.47 g/mol
LogP-1.05
Rot. Bonds5

About ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 108527336) has the molecular formula C16H27N3O7S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID108527336
Molecular FormulaC16H27N3O7S
Molecular Weight405.47 g/mol
Exact Mass405.16
IUPAC Nameethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N(CCOC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H27N3O7S/c1-3-26-16(22)18-7-5-17(6-8-18)14(20)15(21)19(9-10-25-2)13-4-11-27(23,24)12-13/h13H,3-12H2,1-2H3
InChIKeyZURBBHPYSXIXNK-UHFFFAOYSA-N
XLogP-1.05
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108527015
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108507035
N-(1,1-dioxothiolan-3-yl)-2-(2-ethylpiperidin-1-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108523496
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-ethylpiperazin-1-yl)-2-oxoacetamide
CID 108526939
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate (CID 108527336) is ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(=O)N(CCOC)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is ZURBBHPYSXIXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O7S/c1-3-26-16(22)18-7-5-17(6-8-18)14(20)15(21)19(9-10-25-2)13-4-11-27(23,24)12-13/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 405.47 g/mol, XLogP of -1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 108527336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).