1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C15H25F3N2O2 — CID 129430447

IUPAC1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C15H25F3N2O2/c1-2-19-8-3-5-12(19)13-6-4-9-20(13)14(21)7-10-22-11-15(16,17)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyUROMSLGJOVMDFK-QWHCGFSZSA-N
MW322.37 g/mol
LogP2.43
Rot. Bonds6

About 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 129430447) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID129430447
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCOCC(F)(F)F
InChIInChI=1S/C15H25F3N2O2/c1-2-19-8-3-5-12(19)13-6-4-9-20(13)14(21)7-10-22-11-15(16,17)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
InChIKeyUROMSLGJOVMDFK-QWHCGFSZSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.43
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

1-[2-(1-ethylpyrrolidin-2-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 56780300
2-[1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 103874951
1-[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 124677486
ethyl 1-[3-(2,2,2-trifluoroethoxy)propanoyl]piperidine-2-carboxylate
CID 78991952
(3S)-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 129428215
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 95312023
1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 97313698
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
2-cyclopentylsulfonyl-1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95306760
2-cyclopentylsulfonyl-1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129430392
1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 129430293
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95340012

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 129430447) is 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is UROMSLGJOVMDFK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-2-19-8-3-5-12(19)13-6-4-9-20(13)14(21)7-10-22-11-15(16,17)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 322.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 129430447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).