4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid

C13H14F2N2O4 — CID 68505826

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc3c2OC(F)(F)O3)CC1
InChIInChI=1S/C13H14F2N2O4/c14-13(15)20-10-3-1-2-9(11(10)21-13)8-16-4-6-17(7-5-16)12(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyYPWIVKMQLDYQRE-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.80
Rot. Bonds2

About 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid

4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 68505826) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid
PubChem CID68505826
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2cccc3c2OC(F)(F)O3)CC1
InChIInChI=1S/C13H14F2N2O4/c14-13(15)20-10-3-1-2-9(11(10)21-13)8-16-4-6-17(7-5-16)12(18)19/h1-3H,4-8H2,(H,18,19)
InChIKeyYPWIVKMQLDYQRE-UHFFFAOYSA-N
XLogP1.80
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid (CID 68505826) is 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2cccc3c2OC(F)(F)O3)CC1.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is YPWIVKMQLDYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-13(15)20-10-3-1-2-9(11(10)21-13)8-16-4-6-17(7-5-16)12(18)19/h1-3H,4-8H2,(H,18,19).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid?
4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68505826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).