tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate

C26H37F2NO2Si — CID 25098924

IUPACtert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)[Si](C#C[C@@H]1C=Cc2cc(F)c(F)cc2[C@@H]1NC(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H37F2NO2Si/c1-16(2)32(17(3)4,18(5)6)13-12-19-10-11-20-14-22(27)23(28)15-21(20)24(19)29-25(30)31-26(7,8)9/h10-11,14-19,24H,1-9H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyYOWDMWFUYBCSAT-YADARESESA-N
MW461.67 g/mol
LogP7.39
Rot. Bonds4

About tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 25098924) has the molecular formula C26H37F2NO2Si and a molecular weight of 461.67 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID25098924
Molecular FormulaC26H37F2NO2Si
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Nametert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCC(C)[Si](C#C[C@@H]1C=Cc2cc(F)c(F)cc2[C@@H]1NC(=O)OC(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H37F2NO2Si/c1-16(2)32(17(3)4,18(5)6)13-12-19-10-11-20-14-22(27)23(28)15-21(20)24(19)29-25(30)31-26(7,8)9/h10-11,14-19,24H,1-9H3,(H,29,30)/t19-,24+/m0/s1
InChIKeyYOWDMWFUYBCSAT-YADARESESA-N
XLogP7.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate (CID 25098924) is tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate is CC(C)[Si](C#C[C@@H]1C=Cc2cc(F)c(F)cc2[C@@H]1NC(=O)OC(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is YOWDMWFUYBCSAT-YADARESESA-N. The full InChI is InChI=1S/C26H37F2NO2Si/c1-16(2)32(17(3)4,18(5)6)13-12-19-10-11-20-14-22(27)23(28)15-21(20)24(19)29-25(30)31-26(7,8)9/h10-11,14-19,24H,1-9H3,(H,29,30)/t19-,24+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 461.67 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-6,7-difluoro-2-[2-tri(propan-2-yl)silylethynyl]-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 25098924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).