(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H20ClF3N2O3S — CID 120954433

About (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954433) has the molecular formula C15H20ClF3N2O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
• PubChem CID: 120954433
• Molecular Formula: C15H20ClF3N2O3S
• Molecular Weight: 400.85 g/mol
• Exact Mass: 400.08
• IUPAC Name: (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
• SMILES: CCc1ccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.Cl
• InChI: InChI=1S/C15H19F3N2O3S.ClH/c1-2-9-3-4-10(24-9)5-19-13(21)8-20-6-11(14(22)23)12(7-20)15(16,17)18;/h3-4,11-12H,2,5-8H2,1H3,(H,19,21)(H,22,23);1H/t11-,12-;/m1./s1
• InChIKey: NMNZHDOIXRRGPV-MNMPKAIFSA-N
• XLogP: 2.54
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.85
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954433) is (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CCc1ccc(CNC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.Cl.

What is the InChIKey of (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The InChIKey is NMNZHDOIXRRGPV-MNMPKAIFSA-N. The full InChI is InChI=1S/C15H19F3N2O3S.ClH/c1-2-9-3-4-10(24-9)5-19-13(21)8-20-6-11(14(22)23)12(7-20)15(16,17)18;/h3-4,11-12H,2,5-8H2,1H3,(H,19,21)(H,22,23);1H/t11-,12-;/m1./s1.

What are the key properties of (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 400.85 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).