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

C17H27FN4O2 — CID 128994389

IUPAC3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
SMILESCN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C17H27FN4O2/c1-20(5-3-14-4-6-24-17(14)23)12-16-7-15(18)11-22(16)10-13-8-19-21(2)9-13/h8-9,14-16H,3-7,10-12H2,1-2H3/t14?,15-,16-/m0/s1
InChIKeyZSQLPEGIENRJEG-YVZMLIKISA-N
MW338.43 g/mol
LogP1.22
Rot. Bonds7

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

3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (PubChem CID 128994389) 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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
PubChem CID128994389
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
SMILESCN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1
InChIInChI=1S/C17H27FN4O2/c1-20(5-3-14-4-6-24-17(14)23)12-16-7-15(18)11-22(16)10-13-8-19-21(2)9-13/h8-9,14-16H,3-7,10-12H2,1-2H3/t14?,15-,16-/m0/s1
InChIKeyZSQLPEGIENRJEG-YVZMLIKISA-N
XLogP1.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The IUPAC name of 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (CID 128994389) is 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The canonical SMILES for 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is CN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cnn(C)c1.
What is the InChIKey of 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The InChIKey is ZSQLPEGIENRJEG-YVZMLIKISA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-20(5-3-14-4-6-24-17(14)23)12-16-7-15(18)11-22(16)10-13-8-19-21(2)9-13/h8-9,14-16H,3-7,10-12H2,1-2H3/t14?,15-,16-/m0/s1.
What are the key properties of 3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
3-[2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-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-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is sourced from PubChem (CID 128994389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).