(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

C25H35F2NO2Si — CID 67131675

IUPAC(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H35F2NO2Si/c1-25(2,3)31(4,5)30-17-24(29)21-16-28(14-18-9-7-6-8-10-18)15-20(21)19-11-12-22(26)23(27)13-19/h6-13,20-21,24,29H,14-17H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyMGJUOLMWVHQMBL-ZFGGDYGUSA-N
MW447.64 g/mol
LogP5.56
Rot. Bonds7

About (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol

(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (PubChem CID 67131675) has the molecular formula C25H35F2NO2Si and a molecular weight of 447.64 g/mol. Its IUPAC name is (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.

Molecular Properties

Compound Name(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
PubChem CID67131675
Molecular FormulaC25H35F2NO2Si
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Name(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C25H35F2NO2Si/c1-25(2,3)31(4,5)30-17-24(29)21-16-28(14-18-9-7-6-8-10-18)15-20(21)19-11-12-22(26)23(27)13-19/h6-13,20-21,24,29H,14-17H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyMGJUOLMWVHQMBL-ZFGGDYGUSA-N
XLogP5.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The IUPAC name of (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol (CID 67131675) is (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol.
What is the SMILES notation for (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The canonical SMILES for (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is CC(C)(C)[Si](C)(C)OC[C@@H](O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
The InChIKey is MGJUOLMWVHQMBL-ZFGGDYGUSA-N. The full InChI is InChI=1S/C25H35F2NO2Si/c1-25(2,3)31(4,5)30-17-24(29)21-16-28(14-18-9-7-6-8-10-18)15-20(21)19-11-12-22(26)23(27)13-19/h6-13,20-21,24,29H,14-17H2,1-5H3/t20-,21+,24-/m1/s1.
What are the key properties of (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol?
(1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol has a molecular weight of 447.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4S)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol is sourced from PubChem (CID 67131675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).