2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid

C12H20F3N3O3 — CID 175915876

IUPAC2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCC1CNC(CN2CCOCC2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-8-4-16-9(6-18(8)11(19)20)5-17-2-3-21-7-10(17)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,19,20)
InChIKeyNDVWQVNABRNYEM-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.59
Rot. Bonds2

About 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid

2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 175915876) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID175915876
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCC1CNC(CN2CCOCC2C(F)(F)F)CN1C(=O)O
InChIInChI=1S/C12H20F3N3O3/c1-8-4-16-9(6-18(8)11(19)20)5-17-2-3-21-7-10(17)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,19,20)
InChIKeyNDVWQVNABRNYEM-UHFFFAOYSA-N
XLogP0.59
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid (CID 175915876) is 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid is CC1CNC(CN2CCOCC2C(F)(F)F)CN1C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is NDVWQVNABRNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-8-4-16-9(6-18(8)11(19)20)5-17-2-3-21-7-10(17)12(13,14)15/h8-10,16H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid?
2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)morpholin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).