(3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one

C17H26FN3O2S — CID 129324953

About (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one

(3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (PubChem CID 129324953) has the molecular formula C17H26FN3O2S and a molecular weight of 355.48 g/mol. Its IUPAC name is (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
• PubChem CID: 129324953
• Molecular Formula: C17H26FN3O2S
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.17
• IUPAC Name: (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
• SMILES: Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CC[C@H]2CCOC2=O)cs1
• InChI: InChI=1S/C17H26FN3O2S/c1-12-19-15(11-24-12)9-21-8-14(18)7-16(21)10-20(2)5-3-13-4-6-23-17(13)22/h11,13-14,16H,3-10H2,1-2H3/t13-,14-,16-/m0/s1
• InChIKey: UHHVJCFGYWPPKX-DZKIICNBSA-N
• XLogP: 2.25
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?

The IUPAC name of (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (CID 129324953) is (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

What is the SMILES notation for (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?

The canonical SMILES for (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)CC[C@H]2CCOC2=O)cs1.

What is the InChIKey of (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?

The InChIKey is UHHVJCFGYWPPKX-DZKIICNBSA-N. The full InChI is InChI=1S/C17H26FN3O2S/c1-12-19-15(11-24-12)9-21-8-14(18)7-16(21)10-20(2)5-3-13-4-6-23-17(13)22/h11,13-14,16H,3-10H2,1-2H3/t13-,14-,16-/m0/s1.

What are the key properties of (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?

(3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one has a molecular weight of 355.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is sourced from PubChem (CID 129324953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).