tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

C36H56BNO7Si — CID 90711851

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(COc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C36H56BNO7Si/c1-33(2,3)42-32(39)38(24-30(43-46(11,12)34(4,5)6)25-40-28-16-14-13-15-17-28)23-29-20-18-26-22-27(19-21-31(26)41-29)37-44-35(7,8)36(9,10)45-37/h13-17,19,21-22,29-30H,18,20,23-25H2,1-12H3/t29-,30?/m0/s1
InChIKeyZPGUIRANULLJPJ-UFXYQILXSA-N
MW653.74 g/mol
LogP7.39
Rot. Bonds10

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (PubChem CID 90711851) has the molecular formula C36H56BNO7Si and a molecular weight of 653.74 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
PubChem CID90711851
Molecular FormulaC36H56BNO7Si
Molecular Weight653.74 g/mol
Exact Mass653.39
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(COc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1
InChIInChI=1S/C36H56BNO7Si/c1-33(2,3)42-32(39)38(24-30(43-46(11,12)34(4,5)6)25-40-28-16-14-13-15-17-28)23-29-20-18-26-22-27(19-21-31(26)41-29)37-44-35(7,8)36(9,10)45-37/h13-17,19,21-22,29-30H,18,20,23-25H2,1-12H3/t29-,30?/m0/s1
InChIKeyZPGUIRANULLJPJ-UFXYQILXSA-N
XLogP7.39
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 86587739
4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]pyridine-2-carboxamide
CID 59060804
tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate
CID 59118245
2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
CID 175399838
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]ethyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 90687753
benzyl 4-[(2R)-2-[[benzyl-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]-2-(butylamino)benzoate
CID 20627805
tert-butyl N-[2-(6-amino-3-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[6-[4-(2H-tetrazol-5-yl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 20815768
tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
CID 170983553
tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623449
ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 22888563
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate (CID 90711851) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)N(CC(COc1ccccc1)O[Si](C)(C)C(C)(C)C)C[C@@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O1.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
The InChIKey is ZPGUIRANULLJPJ-UFXYQILXSA-N. The full InChI is InChI=1S/C36H56BNO7Si/c1-33(2,3)42-32(39)38(24-30(43-46(11,12)34(4,5)6)25-40-28-16-14-13-15-17-28)23-29-20-18-26-22-27(19-21-31(26)41-29)37-44-35(7,8)36(9,10)45-37/h13-17,19,21-22,29-30H,18,20,23-25H2,1-12H3/t29-,30?/m0/s1.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate has a molecular weight of 653.74 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate is sourced from PubChem (CID 90711851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).