tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate

C11H20F2N2O2 — CID 83853729

IUPACtert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1C(C)(F)F
InChIInChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-14-7-8(15)11(4,12)13/h8,14H,5-7H2,1-4H3
InChIKeyBHGXNOBFXICWOO-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate

tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate (PubChem CID 83853729) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate
PubChem CID83853729
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1C(C)(F)F
InChIInChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-14-7-8(15)11(4,12)13/h8,14H,5-7H2,1-4H3
InChIKeyBHGXNOBFXICWOO-UHFFFAOYSA-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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Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
tert-Butyl piperazine-1-carboxylate
CID 143452
1-BOC-3-Aminopiperidine
CID 545809
(3R)-3-Aminopiperidine, 3-BOC protected
CID 1514172
3-(Boc-amino)piperidine
CID 4233041
tert-Butyl 2-(aminomethyl)piperidine-1-carboxylate
CID 2756482
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
1-Boc-3,3-dimethylpiperazine
CID 22710387
tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate
CID 44558596
tert-butyl N-[(3S)-piperidin-3-yl]carbamate
CID 1514171
(R)-1-Boc-3-methylpiperazine
CID 2756811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate (CID 83853729) is tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1C(C)(F)F.
What is the InChIKey of tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate?
The InChIKey is BHGXNOBFXICWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-10(2,3)17-9(16)15-6-5-14-7-8(15)11(4,12)13/h8,14H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1-difluoroethyl)piperazine-1-carboxylate?
tert-butyl 2-(1,1-difluoroethyl)piperazine-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 2-(1,1-difluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 83853729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).