tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate

C14H20ClN3O2 — CID 20624363

IUPACtert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
InChIKeyRXJYXRDBYZANLO-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 20624363) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID20624363
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)n2)CC1
InChIInChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3
InChIKeyRXJYXRDBYZANLO-UHFFFAOYSA-N
XLogP2.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate (CID 20624363) is tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is RXJYXRDBYZANLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-6-4-5-11(15)16-12/h4-6H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 297.79 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 20624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).