(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol

C19H30F3NO3Si — CID 131741907

IUPAC(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H30F3NO3Si/c1-18(2,3)27(4,5)26-16-10-11-23(12-16)13-17(24)14-6-8-15(9-7-14)25-19(20,21)22/h6-9,16-17,24H,10-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyJEHDFAGIPUVWKB-DLBZAZTESA-N
MW405.53 g/mol
LogP4.71
Rot. Bonds6

About (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol

(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol (PubChem CID 131741907) has the molecular formula C19H30F3NO3Si and a molecular weight of 405.53 g/mol. Its IUPAC name is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
PubChem CID131741907
Molecular FormulaC19H30F3NO3Si
Molecular Weight405.53 g/mol
Exact Mass405.19
IUPAC Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C19H30F3NO3Si/c1-18(2,3)27(4,5)26-16-10-11-23(12-16)13-17(24)14-6-8-15(9-7-14)25-19(20,21)22/h6-9,16-17,24H,10-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyJEHDFAGIPUVWKB-DLBZAZTESA-N
XLogP4.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 100842396
1-(4-methoxyphenyl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 54944641
1-(4-fluorophenyl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 110883521
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-N-methyl-1-(3-phenylmethoxyphenyl)ethanamine
CID 54559728
2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 140828921
tert-butyl-dimethyl-pyrrolidin-3-ylsilane;3-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-phenylpropan-1-amine
CID 67665917
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 133108528
(1R)-2-morpholin-4-yl-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 126446750
1-(4-fluorophenyl)-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanol
CID 167793847
(1S,2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 163771955
1-(4-methoxyphenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 54944956

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol (CID 131741907) is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol is CC(C)(C)[Si](C)(C)O[C@H]1CCN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
The InChIKey is JEHDFAGIPUVWKB-DLBZAZTESA-N. The full InChI is InChI=1S/C19H30F3NO3Si/c1-18(2,3)27(4,5)26-16-10-11-23(12-16)13-17(24)14-6-8-15(9-7-14)25-19(20,21)22/h6-9,16-17,24H,10-13H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol?
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol has a molecular weight of 405.53 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 131741907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).