1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C13H23F3N2O — CID 72893312

IUPAC1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCC[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N(C)C
InChIInChI=1S/C13H23F3N2O/c1-4-5-10-8-18(9-11(10)17(2)3)12(19)6-7-13(14,15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyNWXQUGWICBMDDA-QWRGUYRKSA-N
MW280.33 g/mol
LogP2.52
Rot. Bonds5

About 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72893312) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72893312
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCCC[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N(C)C
InChIInChI=1S/C13H23F3N2O/c1-4-5-10-8-18(9-11(10)17(2)3)12(19)6-7-13(14,15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyNWXQUGWICBMDDA-QWRGUYRKSA-N
XLogP2.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72893312) is 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is CCC[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N(C)C.
What is the InChIKey of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is NWXQUGWICBMDDA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-4-5-10-8-18(9-11(10)17(2)3)12(19)6-7-13(14,15)16/h10-11H,4-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72893312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).