[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol

C42H51F4N3O3Si2 — CID 159511744

IUPAC[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
SMILESCC(C)(C)[Si](OC[C@H]1[C@H](CN=[N+]=[N-])C1(F)F)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1[C@H](CO)C1(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25F2N3OSi.C21H26F2O2Si/c1-20(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-19-18(14-25-26-24)21(19,22)23;1-20(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-15-19-18(14-24)21(19,22)23/h4-13,18-19H,14-15H2,1-3H3;4-13,18-19,24H,14-15H2,1-3H3/t2*18-,19-/m00/s1
InChIKeyMAROFHAPCMRGNW-BYPDJTGLSA-N
MW778.05 g/mol
LogP8.19
Rot. Bonds13

About [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol

[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol (PubChem CID 159511744) has the molecular formula C42H51F4N3O3Si2 and a molecular weight of 778.05 g/mol. Its IUPAC name is [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
PubChem CID159511744
Molecular FormulaC42H51F4N3O3Si2
Molecular Weight778.05 g/mol
Exact Mass777.34
IUPAC Name[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol
SMILESCC(C)(C)[Si](OC[C@H]1[C@H](CN=[N+]=[N-])C1(F)F)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1[C@H](CO)C1(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25F2N3OSi.C21H26F2O2Si/c1-20(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-19-18(14-25-26-24)21(19,22)23;1-20(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-15-19-18(14-24)21(19,22)23/h4-13,18-19H,14-15H2,1-3H3;4-13,18-19,24H,14-15H2,1-3H3/t2*18-,19-/m00/s1
InChIKeyMAROFHAPCMRGNW-BYPDJTGLSA-N
XLogP8.19
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3S)-3-ethyl-2,2-difluorocyclopropyl]methanol
CID 161569804
[(Z)-10-azidodec-5-enoxy]-tert-butyl-diphenylsilane;(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-en-1-ol
CID 159894033

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol?
The IUPAC name of [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol (CID 159511744) is [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol.
What is the SMILES notation for [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol?
The canonical SMILES for [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol is CC(C)(C)[Si](OC[C@H]1[C@H](CN=[N+]=[N-])C1(F)F)(c1ccccc1)c1ccccc1.CC(C)(C)[Si](OC[C@H]1[C@H](CO)C1(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol?
The InChIKey is MAROFHAPCMRGNW-BYPDJTGLSA-N. The full InChI is InChI=1S/C21H25F2N3OSi.C21H26F2O2Si/c1-20(2,3)28(16-10-6-4-7-11-16,17-12-8-5-9-13-17)27-15-19-18(14-25-26-24)21(19,22)23;1-20(2,3)26(16-10-6-4-7-11-16,17-12-8-5-9-13-17)25-15-19-18(14-24)21(19,22)23/h4-13,18-19H,14-15H2,1-3H3;4-13,18-19,24H,14-15H2,1-3H3/t2*18-,19-/m00/s1.
What are the key properties of [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol?
[(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol has a molecular weight of 778.05 g/mol, XLogP of 8.19, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(azidomethyl)-2,2-difluorocyclopropyl]methoxy-tert-butyl-diphenylsilane;[(1R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-difluorocyclopropyl]methanol is sourced from PubChem (CID 159511744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).