tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride

C19H37ClF4N4O2 — CID 175810536

IUPACtert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride
SMILESC[C@@H]1CN(CC(F)F)CCN1.C[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-6-4-11(3-2-10-6)5-7(8)9;/h9-10H,5-8H2,1-4H3;6-7,10H,2-5H2,1H3;1H/t9-;6-;/m11./s1
InChIKeyDHESNMBUDJXBRO-VIZWFHGSSA-N
MW464.98 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride

tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride (PubChem CID 175810536) has the molecular formula C19H37ClF4N4O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride
PubChem CID175810536
Molecular FormulaC19H37ClF4N4O2
Molecular Weight464.98 g/mol
Exact Mass464.25
IUPAC Nametert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride
SMILESC[C@@H]1CN(CC(F)F)CCN1.C[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-6-4-11(3-2-10-6)5-7(8)9;/h9-10H,5-8H2,1-4H3;6-7,10H,2-5H2,1H3;1H/t9-;6-;/m11./s1
InChIKeyDHESNMBUDJXBRO-VIZWFHGSSA-N
XLogP3.16
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride with MolForge

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Related Compounds

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CID 124861141
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CID 24820292
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
tert-butyl (2S)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124734212
tert-butyl (2R)-2-methyl-4-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carboxylate
CID 124621241
tert-butyl (2R)-4-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149853
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2R)-4-[2-hydroxy-2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methylpiperazine-1-carboxylate
CID 178149770
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride?
The IUPAC name of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride (CID 175810536) is tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride?
The canonical SMILES for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride is C[C@@H]1CN(CC(F)F)CCN1.C[C@@H]1CN(CC(F)F)CCN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride?
The InChIKey is DHESNMBUDJXBRO-VIZWFHGSSA-N. The full InChI is InChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-9-7-15(8-10(13)14)5-6-16(9)11(17)18-12(2,3)4;1-6-4-11(3-2-10-6)5-7(8)9;/h9-10H,5-8H2,1-4H3;6-7,10H,2-5H2,1H3;1H/t9-;6-;/m11./s1.
What are the key properties of tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride?
tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride has a molecular weight of 464.98 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;(3R)-1-(2,2-difluoroethyl)-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 175810536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).