tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate

C14H20ClFN4O2 — CID 131999355

IUPACtert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)c2F)C[C@@H]1N
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-7-6-19(8-10(20)17)9-4-5-18-12(15)11(9)16/h4-5,10H,6-8,17H2,1-3H3/t10-/m1/s1
InChIKeyPGTYSCYRQFQXAJ-SNVBAGLBSA-N
MW330.79 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate

tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate (PubChem CID 131999355) has the molecular formula C14H20ClFN4O2 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate
PubChem CID131999355
Molecular FormulaC14H20ClFN4O2
Molecular Weight330.79 g/mol
Exact Mass330.13
IUPAC Nametert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)c2F)C[C@@H]1N
InChIInChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-7-6-19(8-10(20)17)9-4-5-18-12(15)11(9)16/h4-5,10H,6-8,17H2,1-3H3/t10-/m1/s1
InChIKeyPGTYSCYRQFQXAJ-SNVBAGLBSA-N
XLogP2.22
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate (CID 131999355) is tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(Cl)c2F)C[C@@H]1N.
What is the InChIKey of tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The InChIKey is PGTYSCYRQFQXAJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20ClFN4O2/c1-14(2,3)22-13(21)20-7-6-19(8-10(20)17)9-4-5-18-12(15)11(9)16/h4-5,10H,6-8,17H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate?
tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-4-(2-chloro-3-fluoro-4-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 131999355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).