(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid

C8H14F2N2O2 — CID 178028120

IUPAC(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(CC(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C8H14F2N2O2/c1-11-2-3-12(5-7(9)10)6(4-11)8(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyMDEQPNITRGXYPO-LURJTMIESA-N
MW208.21 g/mol
LogP-0.05
Rot. Bonds3

About (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid

(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid (PubChem CID 178028120) has the molecular formula C8H14F2N2O2 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid
PubChem CID178028120
Molecular FormulaC8H14F2N2O2
Molecular Weight208.21 g/mol
Exact Mass208.10
IUPAC Name(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(CC(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C8H14F2N2O2/c1-11-2-3-12(5-7(9)10)6(4-11)8(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyMDEQPNITRGXYPO-LURJTMIESA-N
XLogP-0.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid (CID 178028120) is (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid is CN1CCN(CC(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid?
The InChIKey is MDEQPNITRGXYPO-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F2N2O2/c1-11-2-3-12(5-7(9)10)6(4-11)8(13)14/h6-7H,2-5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid?
(2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-difluoroethyl)-4-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 178028120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).