tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate

C11H20F2N2O2 — CID 70980621

IUPACtert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20F2N2O2/c1-7-5-14-8(9(12)13)6-15(7)10(16)17-11(2,3)4/h7-9,14H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyBZMIPCTYIUBXKY-HTQZYQBOSA-N
MW250.29 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 70980621) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate
PubChem CID70980621
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20F2N2O2/c1-7-5-14-8(9(12)13)6-15(7)10(16)17-11(2,3)4/h7-9,14H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyBZMIPCTYIUBXKY-HTQZYQBOSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate (CID 70980621) is tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is BZMIPCTYIUBXKY-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-7-5-14-8(9(12)13)6-15(7)10(16)17-11(2,3)4/h7-9,14H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 70980621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).