1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone

C15H18F3NO4 — CID 164641226

IUPAC1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(C(=O)N1C[C@H](OC)[C@@H](O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-22-12-8-19(7-11(12)20)14(21)13(23-2)9-5-3-4-6-10(9)15(16,17)18/h3-6,11-13,20H,7-8H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyDXTMZAPCAPJHLW-VYAYZGMFSA-N
MW333.31 g/mol
LogP1.61
Rot. Bonds4

About 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone

1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 164641226) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID164641226
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESCOC(C(=O)N1C[C@H](OC)[C@@H](O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-22-12-8-19(7-11(12)20)14(21)13(23-2)9-5-3-4-6-10(9)15(16,17)18/h3-6,11-13,20H,7-8H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyDXTMZAPCAPJHLW-VYAYZGMFSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138027054
2-methoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138027459
(2S)-2-amino-1-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]propan-1-one
CID 129321535
1-(6,7-dihydro-5H-tetrazolo[1,5-a]pyrimidin-4-yl)-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone
CID 138051228
1-[(3R,4R)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 133267056
2-methoxy-N-(2-methylpyrimidin-5-yl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 138025671
2-methoxy-N-(pyrimidin-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]acetamide
CID 136564651
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196
1-[hydroperoxy(methoxy)methyl]-2-(trifluoromethyl)benzene
CID 14783520
2-amino-1-(3-ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 155954092
(3S,4S)-4-methoxy-1-(1-phenylethenyl)pyrrolidin-3-ol
CID 163796317
2-chloro-1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanone
CID 62226867

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone (CID 164641226) is 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone is COC(C(=O)N1C[C@H](OC)[C@@H](O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DXTMZAPCAPJHLW-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-22-12-8-19(7-11(12)20)14(21)13(23-2)9-5-3-4-6-10(9)15(16,17)18/h3-6,11-13,20H,7-8H2,1-2H3/t11-,12-,13?/m0/s1.
What are the key properties of 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 333.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-methoxy-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 164641226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).