1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one

C16H27FN2O3 — CID 134565803

IUPAC1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(CC(C)C(=O)N2CC[C@@H](F)C2)[C@H](O)C1
InChIInChI=1S/C16H27FN2O3/c1-10(2)15(21)19-7-12(14(20)9-19)6-11(3)16(22)18-5-4-13(17)8-18/h10-14,20H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1
InChIKeyIJYBEHWDLLCNJP-NWINJMCUSA-N
MW314.40 g/mol
LogP1.06
Rot. Bonds4

About 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one

1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one (PubChem CID 134565803) has the molecular formula C16H27FN2O3 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one
PubChem CID134565803
Molecular FormulaC16H27FN2O3
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC Name1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(CC(C)C(=O)N2CC[C@@H](F)C2)[C@H](O)C1
InChIInChI=1S/C16H27FN2O3/c1-10(2)15(21)19-7-12(14(20)9-19)6-11(3)16(22)18-5-4-13(17)8-18/h10-14,20H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1
InChIKeyIJYBEHWDLLCNJP-NWINJMCUSA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoropiperidin-1-yl)-2-methylpropan-1-one
CID 58812206
1-(3,4-dihydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 118217486
1-(3-fluoroazetidin-1-yl)-2-methylpropan-1-one
CID 89177757
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 103900653
1-[(3S,4R)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581968
1-[(3R,4S)-4-amino-3-ethylpiperidin-1-yl]-2-methylpropan-1-one
CID 96581965
1-[(3R,4R)-3-amino-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 131320738
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 131131296
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310265
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 106668494
2-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 90077533
[1-(2-methylpropanoyl)pyrrolidin-3-yl] hypoiodite
CID 138648412

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one (CID 134565803) is 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(CC(C)C(=O)N2CC[C@@H](F)C2)[C@H](O)C1.
What is the InChIKey of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one?
The InChIKey is IJYBEHWDLLCNJP-NWINJMCUSA-N. The full InChI is InChI=1S/C16H27FN2O3/c1-10(2)15(21)19-7-12(14(20)9-19)6-11(3)16(22)18-5-4-13(17)8-18/h10-14,20H,4-9H2,1-3H3/t11?,12?,13-,14-/m1/s1.
What are the key properties of 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one?
1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one has a molecular weight of 314.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[(4S)-4-hydroxy-1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134565803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).