2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid

C11H17F3N2O3S — CID 106431584

IUPAC2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-7-6-8(9(17)18)2-4-16(7)10(19)15-3-5-20-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyQVRBGRUZHIUWCI-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.13
Rot. Bonds4

About 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid

2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 106431584) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID106431584
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-7-6-8(9(17)18)2-4-16(7)10(19)15-3-5-20-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyQVRBGRUZHIUWCI-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,3,3-Trifluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 55175147
4-Propyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227506
(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530203
4-Methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530406
4-Methyl-4-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 65530792
4-[[4-(Trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 65531368
4-Methylsulfanyl-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65531751
(2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65532537
4-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 65536794
3-[[[4-(Trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 81067940
3-[[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 81068653
4-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 81986594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 106431584) is 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is QVRBGRUZHIUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-7-6-8(9(17)18)2-4-16(7)10(19)15-3-5-20-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid?
2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106431584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).