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

C10H15F3N2O3S — CID 106431739

IUPAC(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-5-3-14-9(18)15-4-1-2-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeyLXDIVIHAPGLYLL-SSDOTTSWSA-N
MW300.30 g/mol
LogP1.75
Rot. Bonds4

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

(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 106431739) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID106431739
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O3S/c11-10(12,13)19-5-3-14-9(18)15-4-1-2-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)/t7-/m1/s1
InChIKeyLXDIVIHAPGLYLL-SSDOTTSWSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 51.75
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

1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 43135810
1-(3,3,3-Trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227686
5-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 65536788
(3R)-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120578
(3R)-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120820
(3S)-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 81125439
(3S)-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126227
4-Methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 82014902
1-[[(2,2,2-Trifluoroacetyl)amino]methyl]piperidine-3-carboxylic acid
CID 82163438
2-Methyl-5-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 104686764
1-(4,4,4-Trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945116
(3S)-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945233

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 106431739) is (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is LXDIVIHAPGLYLL-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c11-10(12,13)19-5-3-14-9(18)15-4-1-2-7(6-15)8(16)17/h7H,1-6H2,(H,14,18)(H,16,17)/t7-/m1/s1.
What are the key properties of (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 106431739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).