tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

C17H22F2N2O4 — CID 68703831

IUPACtert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H22F2N2O4/c1-16(2,3)25-15(22)21-8-6-20(7-9-21)11-12-4-5-13-14(10-12)24-17(18,19)23-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeyDQIOCQSTJRMKNV-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 68703831) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
PubChem CID68703831
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H22F2N2O4/c1-16(2,3)25-15(22)21-8-6-20(7-9-21)11-12-4-5-13-14(10-12)24-17(18,19)23-13/h4-5,10H,6-9,11H2,1-3H3
InChIKeyDQIOCQSTJRMKNV-UHFFFAOYSA-N
XLogP3.06
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate (CID 68703831) is tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is DQIOCQSTJRMKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-16(2,3)25-15(22)21-8-6-20(7-9-21)11-12-4-5-13-14(10-12)24-17(18,19)23-13/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68703831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).