tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate

C17H23ClFN3O4 — CID 59427550

IUPACtert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C17H23ClFN3O4/c1-5-25-15(23)11-10-12(19)14(20-13(11)18)21-6-8-22(9-7-21)16(24)26-17(2,3)4/h10H,5-9H2,1-4H3
InChIKeyZQCKSHGDDMSPSZ-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 59427550) has the molecular formula C17H23ClFN3O4 and a molecular weight of 387.84 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID59427550
Molecular FormulaC17H23ClFN3O4
Molecular Weight387.84 g/mol
Exact Mass387.14
IUPAC Nametert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C17H23ClFN3O4/c1-5-25-15(23)11-10-12(19)14(20-13(11)18)21-6-8-22(9-7-21)16(24)26-17(2,3)4/h10H,5-9H2,1-4H3
InChIKeyZQCKSHGDDMSPSZ-UHFFFAOYSA-N
XLogP3.11
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate (CID 59427550) is tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is ZQCKSHGDDMSPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O4/c1-5-25-15(23)11-10-12(19)14(20-13(11)18)21-6-8-22(9-7-21)16(24)26-17(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 387.84 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-ethoxycarbonyl-3-fluoro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 59427550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).