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

C16H21ClFN3O4 — CID 134441282

IUPACtert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(23)21-7-5-20(6-8-21)13-11(18)9-10(12(17)19-13)14(22)24-4/h9H,5-8H2,1-4H3
InChIKeyNHCUZHSZKOXGKB-UHFFFAOYSA-N
MW373.81 g/mol
LogP2.72
Rot. Bonds2

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

tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 134441282) has the molecular formula C16H21ClFN3O4 and a molecular weight of 373.81 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID134441282
Molecular FormulaC16H21ClFN3O4
Molecular Weight373.81 g/mol
Exact Mass373.12
IUPAC Nametert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(23)21-7-5-20(6-8-21)13-11(18)9-10(12(17)19-13)14(22)24-4/h9H,5-8H2,1-4H3
InChIKeyNHCUZHSZKOXGKB-UHFFFAOYSA-N
XLogP2.72
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (CID 134441282) is tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is COC(=O)c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is NHCUZHSZKOXGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(23)21-7-5-20(6-8-21)13-11(18)9-10(12(17)19-13)14(22)24-4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 373.81 g/mol, XLogP of 2.72, 2 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-3-fluoro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 134441282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).