2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate

C36H44N4O8 — CID 87594097

IUPAC2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate
SMILESCCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C19H25NO5.C17H19N3O3/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14;21-16-15(6-9-18-19-16)14-7-10-20(11-8-14)17(22)23-12-13-4-2-1-3-5-13/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24);1-6,9,14H,7-8,10-12H2,(H,19,21)
InChIKeyCKNQVKCAVCEDMK-UHFFFAOYSA-N
MW660.77 g/mol
LogP5.04
Rot. Bonds10

About 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate

2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate (PubChem CID 87594097) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate
PubChem CID87594097
Molecular FormulaC36H44N4O8
Molecular Weight660.77 g/mol
Exact Mass660.32
IUPAC Name2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate
SMILESCCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C19H25NO5.C17H19N3O3/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14;21-16-15(6-9-18-19-16)14-7-10-20(11-8-14)17(22)23-12-13-4-2-1-3-5-13/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24);1-6,9,14H,7-8,10-12H2,(H,19,21)
InChIKeyCKNQVKCAVCEDMK-UHFFFAOYSA-N
XLogP5.04
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid
CID 87594094
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 57105116
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
ethane;ethyl 4-(5-methyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 168886594
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
ethyl 4-(3-phenyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 46204855
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate?
The IUPAC name of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate (CID 87594097) is 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate is CCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(c2ccn[nH]c2=O)CC1.
What is the InChIKey of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate?
The InChIKey is CKNQVKCAVCEDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5.C17H19N3O3/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14;21-16-15(6-9-18-19-16)14-7-10-20(11-8-14)17(22)23-12-13-4-2-1-3-5-13/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24);1-6,9,14H,7-8,10-12H2,(H,19,21).
What are the key properties of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate?
2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87594097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).