tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate

C21H42N2O3Si — CID 138981423

IUPACtert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate
SMILESCCC[C@H](C[C@@H](CCCC#N)NC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42N2O3Si/c1-10-13-18(26-27(8,9)21(5,6)7)16-17(14-11-12-15-22)23-19(24)25-20(2,3)4/h17-18H,10-14,16H2,1-9H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyMCMXMFBVSUNDMG-QZTJIDSGSA-N
MW398.66 g/mol
LogP6.15
Rot. Bonds10

About tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate

tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate (PubChem CID 138981423) has the molecular formula C21H42N2O3Si and a molecular weight of 398.66 g/mol. Its IUPAC name is tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate
PubChem CID138981423
Molecular FormulaC21H42N2O3Si
Molecular Weight398.66 g/mol
Exact Mass398.30
IUPAC Nametert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate
SMILESCCC[C@H](C[C@@H](CCCC#N)NC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42N2O3Si/c1-10-13-18(26-27(8,9)21(5,6)7)16-17(14-11-12-15-22)23-19(24)25-20(2,3)4/h17-18H,10-14,16H2,1-9H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyMCMXMFBVSUNDMG-QZTJIDSGSA-N
XLogP6.15
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate (CID 138981423) is tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate is CCC[C@H](C[C@@H](CCCC#N)NC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate?
The InChIKey is MCMXMFBVSUNDMG-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H42N2O3Si/c1-10-13-18(26-27(8,9)21(5,6)7)16-17(14-11-12-15-22)23-19(24)25-20(2,3)4/h17-18H,10-14,16H2,1-9H3,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate?
tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate has a molecular weight of 398.66 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1-cyanononan-4-yl]carbamate is sourced from PubChem (CID 138981423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).