3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one

C17H25FN4O2 — CID 128994666

IUPAC3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
SMILESCN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C17H25FN4O2/c1-21(4-2-14-3-5-24-17(14)23)11-16-6-15(18)10-22(16)9-13-7-19-12-20-8-13/h7-8,12,14-16H,2-6,9-11H2,1H3/t14?,15-,16-/m0/s1
InChIKeyNZHYVKJJODEEQZ-YVZMLIKISA-N
MW336.41 g/mol
LogP1.27
Rot. Bonds7

About 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one

3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (PubChem CID 128994666) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
PubChem CID128994666
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
SMILESCN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C17H25FN4O2/c1-21(4-2-14-3-5-24-17(14)23)11-16-6-15(18)10-22(16)9-13-7-19-12-20-8-13/h7-8,12,14-16H,2-6,9-11H2,1H3/t14?,15-,16-/m0/s1
InChIKeyNZHYVKJJODEEQZ-YVZMLIKISA-N
XLogP1.27
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.27
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-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The IUPAC name of 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one (CID 128994666) is 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The canonical SMILES for 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is CN(CCC1CCOC1=O)C[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
The InChIKey is NZHYVKJJODEEQZ-YVZMLIKISA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-21(4-2-14-3-5-24-17(14)23)11-16-6-15(18)10-22(16)9-13-7-19-12-20-8-13/h7-8,12,14-16H,2-6,9-11H2,1H3/t14?,15-,16-/m0/s1.
What are the key properties of 3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one?
3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one has a molecular weight of 336.41 g/mol, XLogP of 1.27, 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-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one is sourced from PubChem (CID 128994666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).