tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

C16H24F2N4O2 — CID 134542761

IUPACtert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)cn1
InChIInChI=1S/C16H24F2N4O2/c1-11-7-20-13(9-19-11)21-8-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyDEECGRUGJMAECB-LBPRGKRZSA-N
MW342.39 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 134542761) has the molecular formula C16H24F2N4O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID134542761
Molecular FormulaC16H24F2N4O2
Molecular Weight342.39 g/mol
Exact Mass342.19
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)cn1
InChIInChI=1S/C16H24F2N4O2/c1-11-7-20-13(9-19-11)21-8-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3,(H,20,21)/t12-/m0/s1
InChIKeyDEECGRUGJMAECB-LBPRGKRZSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 134542761) is tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is Cc1cnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)cn1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is DEECGRUGJMAECB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24F2N4O2/c1-11-7-20-13(9-19-11)21-8-12-5-6-22(10-16(12,17)18)14(23)24-15(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3,(H,20,21)/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134542761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).