tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate

C33H47NO4Si — CID 11284257

IUPACtert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
SMILESCC(=O)C1=C(CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C33H47NO4Si/c1-25(35)30-21-15-14-16-26(30)22-23-27(34-31(36)38-32(2,3)4)24-37-39(33(5,6)7,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-13,17-20,27H,14-16,21-24H2,1-7H3,(H,34,36)/t27-/m0/s1
InChIKeyJXFJTSKAABRPCV-MHZLTWQESA-N
MW549.83 g/mol
LogP6.70
Rot. Bonds10

About tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate (PubChem CID 11284257) has the molecular formula C33H47NO4Si and a molecular weight of 549.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
PubChem CID11284257
Molecular FormulaC33H47NO4Si
Molecular Weight549.83 g/mol
Exact Mass549.33
IUPAC Nametert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate
SMILESCC(=O)C1=C(CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C33H47NO4Si/c1-25(35)30-21-15-14-16-26(30)22-23-27(34-31(36)38-32(2,3)4)24-37-39(33(5,6)7,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-13,17-20,27H,14-16,21-24H2,1-7H3,(H,34,36)/t27-/m0/s1
InChIKeyJXFJTSKAABRPCV-MHZLTWQESA-N
XLogP6.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
CID 162646706
tert-butyl N-[(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 162651894
tert-butyl N-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-4-[2-(hydroxymethyl)cyclohexen-1-yl]butan-2-yl]carbamate
CID 11649533
tert-butyl N-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
CID 11814770
tert-butyl N-[(2S)-6-amino-1-[tert-butyl(diphenyl)silyl]oxyhexan-2-yl]carbamate
CID 101750563
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxononan-2-yl]carbamate
CID 134865010
Methyl 7-[tert-butyl(diphenyl)silyl]oxy-6-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 135070431
tert-butyl N-[(2S,3S)-5-benzhydryl-3-[tert-butyl(dimethyl)silyl]oxy-9-methyl-6-oxo-1-phenyldecan-2-yl]carbamate
CID 53917383
[(3R)-1-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecylamino)propoxy]decan-3-yl] dodecanoate
CID 57757074
[(3R)-1-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]-methylamino]decan-3-yl] dodecanoate
CID 57757096
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate
CID 58329997
[(3R)-1-[acetyl-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(tetradecanoylamino)propyl]amino]decan-3-yl] dodecanoate
CID 59055074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate (CID 11284257) is tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate is CC(=O)C1=C(CC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
The InChIKey is JXFJTSKAABRPCV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H47NO4Si/c1-25(35)30-21-15-14-16-26(30)22-23-27(34-31(36)38-32(2,3)4)24-37-39(33(5,6)7,28-17-10-8-11-18-28)29-19-12-9-13-20-29/h8-13,17-20,27H,14-16,21-24H2,1-7H3,(H,34,36)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate has a molecular weight of 549.83 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(2-acetylcyclohexen-1-yl)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]carbamate is sourced from PubChem (CID 11284257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).