tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C54H84Br2N2O6Si2 — CID 139038783

IUPACtert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br.CO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br
InChIInChI=1S/2C27H42BrNO3Si/c2*1-17(2)33(18(3)4,19(5)6)16-15-22-23(28)25(31-10)21-14-12-11-13-20(21)24(22)29-26(30)32-27(7,8)9/h2*11-14,17-19,22-25H,1-10H3,(H,29,30)/t2*22?,23-,24+,25-/m11/s1
InChIKeyQYGJZOWHFGCEIM-WXQLUIRCSA-N
MW1073.25 g/mol
LogP15.11
Rot. Bonds10

About tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 139038783) has the molecular formula C54H84Br2N2O6Si2 and a molecular weight of 1073.25 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID139038783
Molecular FormulaC54H84Br2N2O6Si2
Molecular Weight1073.25 g/mol
Exact Mass1070.42
IUPAC Nametert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br.CO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br
InChIInChI=1S/2C27H42BrNO3Si/c2*1-17(2)33(18(3)4,19(5)6)16-15-22-23(28)25(31-10)21-14-12-11-13-20(21)24(22)29-26(30)32-27(7,8)9/h2*11-14,17-19,22-25H,1-10H3,(H,29,30)/t2*22?,23-,24+,25-/m11/s1
InChIKeyQYGJZOWHFGCEIM-WXQLUIRCSA-N
XLogP15.11
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.25
LogP ≤ 515.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2S,3R,4R)-3-bromo-2-ethynyl-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 102412305
tert-butyl N-[(1R,2S)-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948268
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1S,2S)-2-(4-bromoanilino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 122382364
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2S)-6,7-dibromo-2-(2-phenylethynyl)-1,2-dihydronaphthalen-1-yl]carbamate
CID 134948270
tert-butyl N-benzyl-N-[2-tri(propan-2-yl)silylethynyl]carbamate
CID 25150738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 139038783) is tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br.CO[C@@H]1c2ccccc2[C@H](NC(=O)OC(C)(C)C)C(C#C[Si](C(C)C)(C(C)C)C(C)C)[C@H]1Br.
What is the InChIKey of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is QYGJZOWHFGCEIM-WXQLUIRCSA-N. The full InChI is InChI=1S/2C27H42BrNO3Si/c2*1-17(2)33(18(3)4,19(5)6)16-15-22-23(28)25(31-10)21-14-12-11-13-20(21)24(22)29-26(30)32-27(7,8)9/h2*11-14,17-19,22-25H,1-10H3,(H,29,30)/t2*22?,23-,24+,25-/m11/s1.
What are the key properties of tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 1073.25 g/mol, XLogP of 15.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3R,4R)-3-bromo-4-methoxy-2-[2-tri(propan-2-yl)silylethynyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 139038783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).