tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate

C16H23N3O3 — CID 90659774

IUPACtert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C=O)n2)CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-14(12-20)17-13/h4-6,12H,7-11H2,1-3H3
InChIKeyIXDMALCSMVMKLX-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 90659774) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID90659774
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C=O)n2)CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-14(12-20)17-13/h4-6,12H,7-11H2,1-3H3
InChIKeyIXDMALCSMVMKLX-UHFFFAOYSA-N
XLogP1.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 90659774) is tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(C=O)n2)CC1.
What is the InChIKey of tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is IXDMALCSMVMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)11-13-5-4-6-14(12-20)17-13/h4-6,12H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-formyl-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90659774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).