1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H17F3N2O3S — CID 106430438

IUPAC1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCSCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3S/c1-2-6-21-7-4-16-10(20)17-5-3-11(8-17,9(18)19)12(13,14)15/h2H,1,3-8H2,(H,16,20)(H,18,19)
InChIKeyAYRKBXHMFSZQOM-UHFFFAOYSA-N
MW326.34 g/mol
LogP1.95
Rot. Bonds6

About 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 106430438) has the molecular formula C12H17F3N2O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID106430438
Molecular FormulaC12H17F3N2O3S
Molecular Weight326.34 g/mol
Exact Mass326.09
IUPAC Name1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCSCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3S/c1-2-6-21-7-4-16-10(20)17-5-3-11(8-17,9(18)19)12(13,14)15/h2H,1,3-8H2,(H,16,20)(H,18,19)
InChIKeyAYRKBXHMFSZQOM-UHFFFAOYSA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Prop-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226874
1-(3-Methylsulfanylpropylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63958351
1-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63960089
1-(2-Methylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63960355
1-(Thiolan-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80583912
1-(Thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103064089
1-(2-Prop-2-ynylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106430946
3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106431343
1-(Thiolan-3-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 107297412
1-(But-3-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 113465866
1-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114188086
3-Methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114188097

Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 106430438) is 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCSCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AYRKBXHMFSZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3S/c1-2-6-21-7-4-16-10(20)17-5-3-11(8-17,9(18)19)12(13,14)15/h2H,1,3-8H2,(H,16,20)(H,18,19).
What are the key properties of 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106430438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).