[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate

C38H49NO5Si — CID 46848457

IUPAC[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
SMILESCC(C)(C)OC(=O)NCCCCC(C#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C38H49NO5Si/c1-37(2,3)44-36(41)39-29-19-18-24-32(43-35(40)31-21-11-7-12-22-31)23-13-10-20-30-42-45(38(4,5)6,33-25-14-8-15-26-33)34-27-16-9-17-28-34/h7-9,11-12,14-17,21-22,25-28,32H,10,18-20,24,29-30H2,1-6H3,(H,39,41)
InChIKeySRCXOCOKIASUPA-UHFFFAOYSA-N
MW627.90 g/mol
LogP7.27
Rot. Bonds13

About [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate

[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate (PubChem CID 46848457) has the molecular formula C38H49NO5Si and a molecular weight of 627.90 g/mol. Its IUPAC name is [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate.

Molecular Properties

Compound Name[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
PubChem CID46848457
Molecular FormulaC38H49NO5Si
Molecular Weight627.90 g/mol
Exact Mass627.34
IUPAC Name[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate
SMILESCC(C)(C)OC(=O)NCCCCC(C#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C38H49NO5Si/c1-37(2,3)44-36(41)39-29-19-18-24-32(43-35(40)31-21-11-7-12-22-31)23-13-10-20-30-42-45(38(4,5)6,33-25-14-8-15-26-33)34-27-16-9-17-28-34/h7-9,11-12,14-17,21-22,25-28,32H,10,18-20,24,29-30H2,1-6H3,(H,39,41)
InChIKeySRCXOCOKIASUPA-UHFFFAOYSA-N
XLogP7.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]dodec-7-yn-6-yl benzoate
CID 102046918
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
tert-butyl N-[(2S)-13-[tert-butyl(diphenyl)silyl]oxy-5-oxo-1-phenylmethoxytridec-9-yn-2-yl]carbamate
CID 177422485
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
9-[tert-butyl(diphenyl)silyl]oxynona-2,5-diyn-4-ol
CID 11991856
11-[tert-butyl(diphenyl)silyl]oxyundec-7-yne-5,6-diol;carbon monoxide;cobalt
CID 10985443
tert-butyl N-[(Z)-4-[tert-butyl(diphenyl)silyl]oxy-7-hydroxyhept-5-enyl]carbamate
CID 101358762
[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
tert-butyl N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-(methoxymethoxy)pentyl]carbamate
CID 11432569

Frequently Asked Questions

What is the IUPAC name of [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate?
The IUPAC name of [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate (CID 46848457) is [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate.
What is the SMILES notation for [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate?
The canonical SMILES for [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate is CC(C)(C)OC(=O)NCCCCC(C#CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate?
The InChIKey is SRCXOCOKIASUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO5Si/c1-37(2,3)44-36(41)39-29-19-18-24-32(43-35(40)31-21-11-7-12-22-31)23-13-10-20-30-42-45(38(4,5)6,33-25-14-8-15-26-33)34-27-16-9-17-28-34/h7-9,11-12,14-17,21-22,25-28,32H,10,18-20,24,29-30H2,1-6H3,(H,39,41).
What are the key properties of [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate?
[10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate has a molecular weight of 627.90 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]dec-6-yn-5-yl] benzoate is sourced from PubChem (CID 46848457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).