(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

C7H13FN2O2 — CID 170311306

IUPAC(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C[C@@H]1CF
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyPUBQRNARMLCIPA-LURJTMIESA-N
MW176.19 g/mol
LogP0.25
Rot. Bonds1

About (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (PubChem CID 170311306) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
PubChem CID170311306
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Name(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C[C@@H]1CF
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyPUBQRNARMLCIPA-LURJTMIESA-N
XLogP0.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (CID 170311306) is (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)C[C@@H]1CF.
What is the InChIKey of (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The InChIKey is PUBQRNARMLCIPA-LURJTMIESA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
(3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170311306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).