3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one

C18H28FN3O2S — CID 128972603

IUPAC3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCN(CCC(=O)N1CCOCC1)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C18H28FN3O2S/c1-20(5-4-18(23)21-6-8-24-9-7-21)13-16-11-15(19)12-22(16)14-17-3-2-10-25-17/h2-3,10,15-16H,4-9,11-14H2,1H3/t15-,16-/m0/s1
InChIKeyOESPEIFIOCVLQL-HOTGVXAUSA-N
MW369.51 g/mol
LogP1.84
Rot. Bonds7

About 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one

3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 128972603) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one
PubChem CID128972603
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCN(CCC(=O)N1CCOCC1)C[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C18H28FN3O2S/c1-20(5-4-18(23)21-6-8-24-9-7-21)13-16-11-15(19)12-22(16)14-17-3-2-10-25-17/h2-3,10,15-16H,4-9,11-14H2,1H3/t15-,16-/m0/s1
InChIKeyOESPEIFIOCVLQL-HOTGVXAUSA-N
XLogP1.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one (CID 128972603) is 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one is CN(CCC(=O)N1CCOCC1)C[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is OESPEIFIOCVLQL-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c1-20(5-4-18(23)21-6-8-24-9-7-21)13-16-11-15(19)12-22(16)14-17-3-2-10-25-17/h2-3,10,15-16H,4-9,11-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one?
3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 369.51 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 128972603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).