2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

C18H30FN3O3 — CID 167885833

IUPAC2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC1CCC(C)N1C(C)C(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H30FN3O3/c1-12-4-5-13(2)22(12)14(3)17(23)21-11-15(19)10-16(21)18(24)20-6-8-25-9-7-20/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15-,16+/m1/s1
InChIKeyUBPLLERIZHNHSE-KEKWCALNSA-N
MW355.45 g/mol
LogP1.05
Rot. Bonds3

About 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one

2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 167885833) has the molecular formula C18H30FN3O3 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID167885833
Molecular FormulaC18H30FN3O3
Molecular Weight355.45 g/mol
Exact Mass355.23
IUPAC Name2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC1CCC(C)N1C(C)C(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H30FN3O3/c1-12-4-5-13(2)22(12)14(3)17(23)21-11-15(19)10-16(21)18(24)20-6-8-25-9-7-20/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15-,16+/m1/s1
InChIKeyUBPLLERIZHNHSE-KEKWCALNSA-N
XLogP1.05
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-Fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 72793666
1-Morpholin-4-yl-4-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-butane-1,4-dione
CID 11348314
methyl (2R)-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 134796279
3-[1-[(2R)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134799018
(3-fluoropyrrolidin-1-yl)-[(2S,4S)-4-morpholin-4-ylpyrrolidin-2-yl]methanone
CID 140025345
2,2,2-Trifluoro-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]ethanone
CID 60707748
3-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924941
2,2-Difluoro-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]ethanone
CID 103514734
2,2,3,3-Tetrafluoro-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 103733580
2-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 105909121
2-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 105909160
1-[2-(2,6-Dimethylmorpholine-4-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 108467291

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 167885833) is 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is CC1CCC(C)N1C(C)C(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is UBPLLERIZHNHSE-KEKWCALNSA-N. The full InChI is InChI=1S/C18H30FN3O3/c1-12-4-5-13(2)22(12)14(3)17(23)21-11-15(19)10-16(21)18(24)20-6-8-25-9-7-20/h12-16H,4-11H2,1-3H3/t12?,13?,14?,15-,16+/m1/s1.
What are the key properties of 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one?
2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 355.45 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrolidin-1-yl)-1-[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 167885833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).