2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

C13H15F3N2O3S — CID 95243247

IUPAC2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(NCc1ccsc1)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)8-21-12(20)18-4-1-2-10(18)11(19)17-6-9-3-5-22-7-9/h3,5,7,10H,1-2,4,6,8H2,(H,17,19)/t10-/m0/s1
InChIKeyWBGHVNKRNZNFAI-JTQLQIEISA-N
MW336.34 g/mol
LogP2.53
Rot. Bonds4

About 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 95243247) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID95243247
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(NCc1ccsc1)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H15F3N2O3S/c14-13(15,16)8-21-12(20)18-4-1-2-10(18)11(19)17-6-9-3-5-22-7-9/h3,5,7,10H,1-2,4,6,8H2,(H,17,19)/t10-/m0/s1
InChIKeyWBGHVNKRNZNFAI-JTQLQIEISA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate (CID 95243247) is 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is O=C(NCc1ccsc1)[C@@H]1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is WBGHVNKRNZNFAI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c14-13(15,16)8-21-12(20)18-4-1-2-10(18)11(19)17-6-9-3-5-22-7-9/h3,5,7,10H,1-2,4,6,8H2,(H,17,19)/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(thiophen-3-ylmethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 95243247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).