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

C17H27FN4O2 — CID 128966813

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

3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (PubChem CID 128966813) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
• PubChem CID: 128966813
• Molecular Formula: C17H27FN4O2
• Molecular Weight: 338.43 g/mol
• Exact Mass: 338.21
• IUPAC Name: 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
• SMILES: CN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C
• InChI: InChI=1S/C17H27FN4O2/c1-20(7-4-13-5-8-24-17(13)23)11-16-9-14(18)10-22(16)12-15-3-6-19-21(15)2/h3,6,13-14,16H,4-5,7-12H2,1-2H3/t13?,14-,16-/m0/s1
• InChIKey: DKVXSOQXZZHFTD-DSUHRAPHSA-N
• XLogP: 1.22
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (CID 128966813) is 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

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

The canonical SMILES for 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is CN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1ccnn1C.

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

The InChIKey is DKVXSOQXZZHFTD-DSUHRAPHSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-20(7-4-13-5-8-24-17(13)23)11-16-9-14(18)10-22(16)12-15-3-6-19-21(15)2/h3,6,13-14,16H,4-5,7-12H2,1-2H3/t13?,14-,16-/m0/s1.

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

3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one has a molecular weight of 338.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is sourced from PubChem (CID 128966813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).