1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3S — CID 82916254

IUPAC1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(9(18)19)1-3-16(6-10)8(17)7-5-20-4-2-15-7/h7,15H,1-6H2,(H,18,19)
InChIKeyBPCSUJNTUJYLDA-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.56
Rot. Bonds2

About 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 82916254) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID82916254
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3S/c12-11(13,14)10(9(18)19)1-3-16(6-10)8(17)7-5-20-4-2-15-7/h7,15H,1-6H2,(H,18,19)
InChIKeyBPCSUJNTUJYLDA-UHFFFAOYSA-N
XLogP0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 82916254) is 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C1CSCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BPCSUJNTUJYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c12-11(13,14)10(9(18)19)1-3-16(6-10)8(17)7-5-20-4-2-15-7/h7,15H,1-6H2,(H,18,19).
What are the key properties of 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiomorpholine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82916254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).