4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one

C13H22F3NO2 — CID 170366431

IUPAC4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1C(C)C
InChIInChI=1S/C13H22F3NO2/c1-9(2)17-7-11(13(14,15)16)6-12(17)8-19-5-4-10(3)18/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyXXWFQLKGQYDIRA-RYUDHWBXSA-N
MW281.32 g/mol
LogP2.64
Rot. Bonds6

About 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one

4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366431) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366431
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1C(C)C
InChIInChI=1S/C13H22F3NO2/c1-9(2)17-7-11(13(14,15)16)6-12(17)8-19-5-4-10(3)18/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyXXWFQLKGQYDIRA-RYUDHWBXSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366454
3-[[(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 174164505
4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366429
2-tert-butyl-1-propan-2-yl-4-(trifluoromethyl)pyrrolidine
CID 175613615
3-[[(1R,3S,5R)-2-propan-2-yl-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170196684
1-[3,5-bis(trifluoromethyl)piperidin-1-yl]ethanone
CID 145287462
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
[(2S,4S)-1-methyl-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 170901141
5-(4-methylpentoxy)pentan-2-one
CID 43793745
3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366481

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one (CID 170366431) is 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one is CC(=O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1C(C)C.
What is the InChIKey of 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is XXWFQLKGQYDIRA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)17-7-11(13(14,15)16)6-12(17)8-19-5-4-10(3)18/h9,11-12H,4-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one?
4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one has a molecular weight of 281.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).