tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate

C13H23N3O3 — CID 10221064

IUPACtert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)NN)CC1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-8-6-10(7-9-16)4-5-11(17)15-14/h4-5,10H,6-9,14H2,1-3H3,(H,15,17)/b5-4+
InChIKeyRZCIWIUAEGRYOT-SNAWJCMRSA-N
MW269.34 g/mol
LogP1.18
Rot. Bonds2

About tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 10221064) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID10221064
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/C(=O)NN)CC1
InChIInChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-8-6-10(7-9-16)4-5-11(17)15-14/h4-5,10H,6-9,14H2,1-3H3,(H,15,17)/b5-4+
InChIKeyRZCIWIUAEGRYOT-SNAWJCMRSA-N
XLogP1.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 10221064) is tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/C(=O)NN)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is RZCIWIUAEGRYOT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,3)19-12(18)16-8-6-10(7-9-16)4-5-11(17)15-14/h4-5,10H,6-9,14H2,1-3H3,(H,15,17)/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-hydrazinyl-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 10221064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).