(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid

C9H15F3N2O2 — CID 126504815

IUPAC(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C9H15F3N2O2/c1-7-6-13(3-2-9(10,11)12)4-5-14(7)8(15)16/h7H,2-6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyWILIDNBTFQLARN-ZETCQYMHSA-N
MW240.22 g/mol
LogP1.62
Rot. Bonds2

About (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid

(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid (PubChem CID 126504815) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
PubChem CID126504815
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
SMILESC[C@H]1CN(CCC(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C9H15F3N2O2/c1-7-6-13(3-2-9(10,11)12)4-5-14(7)8(15)16/h7H,2-6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyWILIDNBTFQLARN-ZETCQYMHSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid (CID 126504815) is (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid is C[C@H]1CN(CCC(F)(F)F)CCN1C(=O)O.
What is the InChIKey of (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
The InChIKey is WILIDNBTFQLARN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-7-6-13(3-2-9(10,11)12)4-5-14(7)8(15)16/h7H,2-6H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid?
(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 126504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).