(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C10H15F3N2O3S — CID 114188108

IUPAC(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NCCSC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C10H15F3N2O3S/c1-6-4-15(5-7(6)8(16)17)9(18)14-2-3-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7-/m1/s1
InChIKeyJMXFHCAIDGIDJD-RNFRBKRXSA-N
MW300.30 g/mol
LogP1.60
Rot. Bonds4

About (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 114188108) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID114188108
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Name(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NCCSC(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C10H15F3N2O3S/c1-6-4-15(5-7(6)8(16)17)9(18)14-2-3-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7-/m1/s1
InChIKeyJMXFHCAIDGIDJD-RNFRBKRXSA-N
XLogP1.60
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 ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 114188108) is (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)NCCSC(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMXFHCAIDGIDJD-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H15F3N2O3S/c1-6-4-15(5-7(6)8(16)17)9(18)14-2-3-19-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,18)(H,16,17)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 300.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114188108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).