1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

C20H29FN2O3 — CID 133118880

IUPAC1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H29FN2O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)20(25)7-16-4-3-5-19(21)6-16/h3-6,14-15,17-18,24H,7-13H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyCIKAVRADKLXRFX-MVJTYMMSSA-N
MW364.46 g/mol
LogP1.54
Rot. Bonds5

About 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone

1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 133118880) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID133118880
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESC[C@@H]1CN(C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@H]2CO)C[C@H](C)O1
InChIInChI=1S/C20H29FN2O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)20(25)7-16-4-3-5-19(21)6-16/h3-6,14-15,17-18,24H,7-13H2,1-2H3/t14-,15+,17-,18-/m0/s1
InChIKeyCIKAVRADKLXRFX-MVJTYMMSSA-N
XLogP1.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 133129660
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
2-(3-fluorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81209303
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-fluorophenyl)ethanone;hydrochloride
CID 119260933
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121974
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 1121972
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 133113689
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide
CID 55801360

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone (CID 133118880) is 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is C[C@@H]1CN(C[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@H]2CO)C[C@H](C)O1.
What is the InChIKey of 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is CIKAVRADKLXRFX-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)20(25)7-16-4-3-5-19(21)6-16/h3-6,14-15,17-18,24H,7-13H2,1-2H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 364.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 133118880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).