tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate

C22H42F2N4O4 — CID 175810499

IUPACtert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.C[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22F2N2O2.C10H20N2O2/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h9-10H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-/m11/s1
InChIKeyAIPTYVWUWAMBQJ-PNESFZTOSA-N
MW464.60 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate (PubChem CID 175810499) has the molecular formula C22H42F2N4O4 and a molecular weight of 464.60 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate
PubChem CID175810499
Molecular FormulaC22H42F2N4O4
Molecular Weight464.60 g/mol
Exact Mass464.32
IUPAC Nametert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.C[C@@H]1CNCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22F2N2O2.C10H20N2O2/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h9-10H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-/m11/s1
InChIKeyAIPTYVWUWAMBQJ-PNESFZTOSA-N
XLogP3.41
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate (CID 175810499) is tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.C[C@@H]1CNCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate?
The InChIKey is AIPTYVWUWAMBQJ-PNESFZTOSA-N. The full InChI is InChI=1S/C12H22F2N2O2.C10H20N2O2/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-8-7-11-5-6-12(8)9(13)14-10(2,3)4/h9-10H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3/t9-;8-/m11/s1.
What are the key properties of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175810499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).