tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

C15H21ClFN3O2 — CID 131996968

IUPACtert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccnc(Cl)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClFN3O2/c1-10-9-19(11-5-6-18-13(16)12(11)17)7-8-20(10)14(21)22-15(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyRAJLPSUVNBMJAI-JTQLQIEISA-N
MW329.80 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (PubChem CID 131996968) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
PubChem CID131996968
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Nametert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccnc(Cl)c2F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21ClFN3O2/c1-10-9-19(11-5-6-18-13(16)12(11)17)7-8-20(10)14(21)22-15(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1
InChIKeyRAJLPSUVNBMJAI-JTQLQIEISA-N
XLogP3.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-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

Related Compounds

tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 177040055
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-(2-chloropyridine-3-carbonyl)-2-methylpiperazine-1-carboxylate
CID 86331566
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 177274377
tert-butyl (2S)-2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 134500707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate (CID 131996968) is tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2ccnc(Cl)c2F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is RAJLPSUVNBMJAI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c1-10-9-19(11-5-6-18-13(16)12(11)17)7-8-20(10)14(21)22-15(2,3)4/h5-6,10H,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 131996968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).