tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate

C30H55NO4Si — CID 135019841

IUPACtert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCC1CC2CC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)CCCC23C(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C30H55NO4Si/c1-20(2)36(21(3)4,22(5)6)35-27-18-23(7)17-24-19-26(32)25-13-11-15-31(16-12-14-30(24,25)27)28(33)34-29(8,9)10/h20-25,27H,11-19H2,1-10H3/t23?,24?,25-,27?,30?/m0/s1
InChIKeyCKWLGXHQPGADMM-UVZVOWGESA-N
MW521.86 g/mol
LogP7.98
Rot. Bonds5

About tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate

tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (PubChem CID 135019841) has the molecular formula C30H55NO4Si and a molecular weight of 521.86 g/mol. Its IUPAC name is tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
PubChem CID135019841
Molecular FormulaC30H55NO4Si
Molecular Weight521.86 g/mol
Exact Mass521.39
IUPAC Nametert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
SMILESCC1CC2CC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)CCCC23C(O[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C30H55NO4Si/c1-20(2)36(21(3)4,22(5)6)35-27-18-23(7)17-24-19-26(32)25-13-11-15-31(16-12-14-30(24,25)27)28(33)34-29(8,9)10/h20-25,27H,11-19H2,1-10H3/t23?,24?,25-,27?,30?/m0/s1
InChIKeyCKWLGXHQPGADMM-UVZVOWGESA-N
XLogP7.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.86
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
tert-butyl (1S)-4-methyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadec-8-ene-13-carboxylate
CID 135067265
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl (1S,3R,5S,6R)-3-methyl-7-oxo-1-(2-oxoethyl)-5-trimethylsilyloxy-11-azaspiro[5.8]tetradecane-11-carboxylate
CID 71559459
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclohexyl]piperidine-1-carboxylate
CID 124850116
tert-butyl (1S,4R,6S,9E)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadec-9-ene-13-carboxylate
CID 71560839
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 5-(1-aminoethyl)azocane-1-carboxylate
CID 166746033
tert-butyl (1R,2S,4R,6S,8S,9R)-8,9-dihydroxy-2-(methoxymethoxy)-4-methyl-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 53348720
tert-butyl 4-[(3,5-dimethylcyclohexyl)amino]azepane-1-carboxylate
CID 103982271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The IUPAC name of tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate (CID 135019841) is tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate.
What is the SMILES notation for tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The canonical SMILES for tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is CC1CC2CC(=O)[C@@H]3CCCN(C(=O)OC(C)(C)C)CCCC23C(O[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
The InChIKey is CKWLGXHQPGADMM-UVZVOWGESA-N. The full InChI is InChI=1S/C30H55NO4Si/c1-20(2)36(21(3)4,22(5)6)35-27-18-23(7)17-24-19-26(32)25-13-11-15-31(16-12-14-30(24,25)27)28(33)34-29(8,9)10/h20-25,27H,11-19H2,1-10H3/t23?,24?,25-,27?,30?/m0/s1.
What are the key properties of tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate?
tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate has a molecular weight of 521.86 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R)-4-methyl-8-oxo-2-tri(propan-2-yl)silyloxy-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate is sourced from PubChem (CID 135019841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).