3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid

C11H17F3N2O3S — CID 106431414

IUPAC3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-10(8(17)18)3-2-5-16(7-10)9(19)15-4-6-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyKWBOFAVOJOCXBT-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.14
Rot. Bonds4

About 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid

3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 106431414) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID106431414
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3S/c1-10(8(17)18)3-2-5-16(7-10)9(19)15-4-6-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyKWBOFAVOJOCXBT-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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

3-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136128
3-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136169
3-Propyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136170
3-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227690
3-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227691
3-Propyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227692
1-(4,4,4-Trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945116
3-Methyl-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945198
(3S)-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945233
(3R)-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945248
3-Ethyl-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945291
3-Methyl-1-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]piperidine-3-carboxylic acid
CID 106216434

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 106431414) is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is KWBOFAVOJOCXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-10(8(17)18)3-2-5-16(7-10)9(19)15-4-6-20-11(12,13)14/h2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 106431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).