(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid

C8H12F3NO2 — CID 171400769

IUPAC(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCN1CC[C@@H](C(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-12-3-2-5(7(13)14)6(4-12)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6-/m1/s1
InChIKeyWAXVXRVYPWZIIG-PHDIDXHHSA-N
MW211.18 g/mol
LogP1.20
Rot. Bonds1

About (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid

(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 171400769) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID171400769
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCN1CC[C@@H](C(=O)O)[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2/c1-12-3-2-5(7(13)14)6(4-12)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6-/m1/s1
InChIKeyWAXVXRVYPWZIIG-PHDIDXHHSA-N
XLogP1.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid (CID 171400769) is (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid is CN1CC[C@@H](C(=O)O)[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is WAXVXRVYPWZIIG-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-12-3-2-5(7(13)14)6(4-12)8(9,10)11/h5-6H,2-4H2,1H3,(H,13,14)/t5-,6-/m1/s1.
What are the key properties of (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid?
(3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 211.18 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 171400769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).