tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate

C33H45NO3Si — CID 11353085

IUPACtert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate
SMILESCC#CCCCCC#CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H45NO3Si/c1-8-9-10-11-12-13-14-17-22-28(34-31(35)37-32(2,3)4)27-36-38(33(5,6)7,29-23-18-15-19-24-29)30-25-20-16-21-26-30/h15-16,18-21,23-26,28H,10-13,22,27H2,1-7H3,(H,34,35)/t28-/m0/s1
InChIKeyFJHLBQFHJQZYEI-NDEPHWFRSA-N
MW531.81 g/mol
LogP6.43
Rot. Bonds10

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate (PubChem CID 11353085) has the molecular formula C33H45NO3Si and a molecular weight of 531.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate
PubChem CID11353085
Molecular FormulaC33H45NO3Si
Molecular Weight531.81 g/mol
Exact Mass531.32
IUPAC Nametert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate
SMILESCC#CCCCCC#CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H45NO3Si/c1-8-9-10-11-12-13-14-17-22-28(34-31(35)37-32(2,3)4)27-36-38(33(5,6)7,29-23-18-15-19-24-29)30-25-20-16-21-26-30/h15-16,18-21,23-26,28H,10-13,22,27H2,1-7H3,(H,34,35)/t28-/m0/s1
InChIKeyFJHLBQFHJQZYEI-NDEPHWFRSA-N
XLogP6.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl (R)-(1-((tert-butyldiphenylsilyl)oxy)-3-hydroxypropan-2-yl)carbamate
CID 10960965
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(fluoromethyl)pentan-2-yl]carbamate
CID 12111289
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-methylbutan-2-yl]carbamate
CID 12111347
(S)-tert-butyl 2-((tert-butyldiphenylsilyloxy)methyl)-2,3-dihydro-1H-pyrrole-1-carboxylate
CID 13008516
tert-butyl N-[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxypent-4-en-2-yl]carbamate
CID 44220524
(S,E)-tert-Butyl 8-(tert-butyldiphenylsilyloxy)-2-methyloct-5-en-4-ylcarbamate
CID 58345823
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59316108
(S)-tert-butyl(1-((tert-butyldiphenylsilyl)oxy)-4-hydroxybutan-2-yl)carbamate
CID 69358153
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-iodobutan-2-yl]carbamate
CID 69359165
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 162415527
Tert-butyl 3-(tert-butyldiphenylsilyloxy)-1,1,1-trifluoropropan-2-ylcarbamate
CID 68294202
tert-butyl N-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-2-methylpropyl]carbamate
CID 140870521

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate (CID 11353085) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate is CC#CCCCCC#CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate?
The InChIKey is FJHLBQFHJQZYEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45NO3Si/c1-8-9-10-11-12-13-14-17-22-28(34-31(35)37-32(2,3)4)27-36-38(33(5,6)7,29-23-18-15-19-24-29)30-25-20-16-21-26-30/h15-16,18-21,23-26,28H,10-13,22,27H2,1-7H3,(H,34,35)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate?
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate has a molecular weight of 531.81 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxydodeca-4,10-diyn-2-yl]carbamate is sourced from PubChem (CID 11353085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).