4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one

C11H19F3N2O — CID 70428960

IUPAC4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one
SMILESCC[C@H]1CN(C)C[C@H]1NCCC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-3-8-6-16(2)7-9(8)15-5-4-10(17)11(12,13)14/h8-9,15H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGUKWBWULFYYMFS-DTWKUNHWSA-N
MW252.28 g/mol
LogP1.44
Rot. Bonds5

About 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one

4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one (PubChem CID 70428960) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one
PubChem CID70428960
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one
SMILESCC[C@H]1CN(C)C[C@H]1NCCC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-3-8-6-16(2)7-9(8)15-5-4-10(17)11(12,13)14/h8-9,15H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyGUKWBWULFYYMFS-DTWKUNHWSA-N
XLogP1.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one (CID 70428960) is 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one is CC[C@H]1CN(C)C[C@H]1NCCC(=O)C(F)(F)F.
What is the InChIKey of 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one?
The InChIKey is GUKWBWULFYYMFS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-3-8-6-16(2)7-9(8)15-5-4-10(17)11(12,13)14/h8-9,15H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one?
4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one has a molecular weight of 252.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-4-ethyl-1-methylpyrrolidin-3-yl]amino]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 70428960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).