tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate

C22H29N3O6 — CID 101384260

IUPACtert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate
SMILESCCOC(=O)C(=O)NNC(=O)C(=C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O6/c1-5-30-20(28)19(27)24-23-18(26)17(15-9-7-6-8-10-15)16-11-13-25(14-12-16)21(29)31-22(2,3)4/h6-10H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyZHLGTEIHLNDPCH-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate (PubChem CID 101384260) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate
PubChem CID101384260
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Nametert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate
SMILESCCOC(=O)C(=O)NNC(=O)C(=C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O6/c1-5-30-20(28)19(27)24-23-18(26)17(15-9-7-6-8-10-15)16-11-13-25(14-12-16)21(29)31-22(2,3)4/h6-10H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyZHLGTEIHLNDPCH-UHFFFAOYSA-N
XLogP2.18
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate (CID 101384260) is tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate is CCOC(=O)C(=O)NNC(=O)C(=C1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate?
The InChIKey is ZHLGTEIHLNDPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-5-30-20(28)19(27)24-23-18(26)17(15-9-7-6-8-10-15)16-11-13-25(14-12-16)21(29)31-22(2,3)4/h6-10H,5,11-14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(2-ethoxy-2-oxoacetyl)hydrazinyl]-2-oxo-1-phenylethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 101384260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).