2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid

C13H20F3NO4 — CID 103932930

IUPAC2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,11(19)20)9-4-3-5-17(6-9)10(18)7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyPNAYJSVNZIPVMP-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.91
Rot. Bonds5

About 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid

2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid (PubChem CID 103932930) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
PubChem CID103932930
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1CCCN(C(=O)COCC(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,11(19)20)9-4-3-5-17(6-9)10(18)7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyPNAYJSVNZIPVMP-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,2,2-Trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 62032767
1-[2-(1,1,1-Trifluoropropan-2-yloxy)acetyl]piperidine-4-carboxylic acid
CID 66274746
1-[2-(2,2-Difluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 82004808
1-[2-(4,4,4-Trifluorobutoxy)acetyl]piperidine-4-carboxylic acid
CID 82788846
1-[2-(3,3,3-Trifluoropropoxy)acetyl]piperidine-4-carboxylic acid
CID 82956537
2-Methyl-2-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanoic acid
CID 83197114
2-Methyl-2-[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-3-yl]propanoic acid
CID 83197848
2-Methyl-2-[1-(3,3,3-trifluoropropanoyl)piperidin-3-yl]propanoic acid
CID 83197951
2-Methyl-2-[1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]propanoic acid
CID 83198006
2-Methyl-2-[1-(trifluoroacetyl)piperidin-3-yl]propanoic acid
CID 83198108
2-Methyl-2-[1-(2,2,2-trifluoroethoxycarbonyl)piperidin-3-yl]propanoic acid
CID 83198264
4-Ethyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 103205968

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid (CID 103932930) is 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid is CC(C)(C(=O)O)C1CCCN(C(=O)COCC(F)(F)F)C1.
What is the InChIKey of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is PNAYJSVNZIPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-12(2,11(19)20)9-4-3-5-17(6-9)10(18)7-21-8-13(14,15)16/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid?
2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 103932930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).