1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3S — CID 103064089

IUPAC1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCSC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(8(17)18)2-3-16(6-10)9(19)15-7-1-4-20-5-7/h7H,1-6H2,(H,15,19)(H,17,18)
InChIKeyLWEOBKCERWMOOJ-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.54
Rot. Bonds2

About 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 103064089) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID103064089
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCSC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(8(17)18)2-3-16(6-10)9(19)15-7-1-4-20-5-7/h7H,1-6H2,(H,15,19)(H,17,18)
InChIKeyLWEOBKCERWMOOJ-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-Thiazolidine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226873
1-[Methyl(thiolan-3-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709437
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-(3-Methylthiomorpholine-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64054096
1-(2-Thiomorpholin-3-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66422704
1-(Thiolan-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80583912
1-[(1-Methylsulfanylcyclopropyl)methylcarbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105822856
1-(2-Prop-2-enylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106430438
1-(2-Prop-2-ynylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106430946
2-Methyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106431336

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 103064089) is 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NC1CCSC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LWEOBKCERWMOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-11(13,14)10(8(17)18)2-3-16(6-10)9(19)15-7-1-4-20-5-7/h7H,1-6H2,(H,15,19)(H,17,18).
What are the key properties of 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103064089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).