(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C16H20F3NO2 — CID 10495539

IUPAC(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1[C@H](C)CC[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-11-9-10-12(2)20(11)14(21)15(22-3,16(17,18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12-,15+/m1/s1
InChIKeyGELSINONKVLWCU-JMSVASOKSA-N
MW315.33 g/mol
LogP3.49
Rot. Bonds3

About (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 10495539) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
PubChem CID10495539
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
SMILESCO[C@](C(=O)N1[C@H](C)CC[C@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c1-11-9-10-12(2)20(11)14(21)15(22-3,16(17,18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12-,15+/m1/s1
InChIKeyGELSINONKVLWCU-JMSVASOKSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Methyl-2-[3-(trifluoromethyl)phenyl]morpholin-3-one
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(5S)-5-ethyl-3-methyl-5-phenyl-1,3-oxazolidine-2,4-dione
CID 44287193
(5R)-5-ethyl-3-methyl-5-phenyl-1,3-oxazolidine-2,4-dione
CID 44287460
1-[(2S,4R,5R)-2,4-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]-2,2,2-trifluoroethanone
CID 15306062
5-Allyl-6-isopropyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)hexahydro-1H-pyrrolo[3,4-c]isoxazole
CID 382714
3,5-Dimethyl-5-phenyl-1,3-oxazolidine-2,4-dione
CID 245599
methyl (2S)-4-fluoro-4-methyl-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanoate
CID 12167159
(4R,5S)-3-[(2R)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 10495539) is (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CO[C@](C(=O)N1[C@H](C)CC[C@H]1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
The InChIKey is GELSINONKVLWCU-JMSVASOKSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-11-9-10-12(2)20(11)14(21)15(22-3,16(17,18)19)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3/t11-,12-,15+/m1/s1.
What are the key properties of (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?
(2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 10495539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).