tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate

C25H41NO3Si — CID 54061970

IUPACtert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate
SMILESCC(C)C(C#CCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO3Si/c1-20(2)22(17-14-18-28-30(9,10)25(6,7)8)26(23(27)29-24(3,4)5)19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,18-19H2,1-10H3
InChIKeyMAIYAQWZFRJJFI-UHFFFAOYSA-N
MW431.69 g/mol
LogP6.47
Rot. Bonds6

About tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate

tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate (PubChem CID 54061970) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate
PubChem CID54061970
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Nametert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate
SMILESCC(C)C(C#CCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H41NO3Si/c1-20(2)22(17-14-18-28-30(9,10)25(6,7)8)26(23(27)29-24(3,4)5)19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,18-19H2,1-10H3
InChIKeyMAIYAQWZFRJJFI-UHFFFAOYSA-N
XLogP6.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate (CID 54061970) is tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate is CC(C)C(C#CCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate?
The InChIKey is MAIYAQWZFRJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-20(2)22(17-14-18-28-30(9,10)25(6,7)8)26(23(27)29-24(3,4)5)19-21-15-12-11-13-16-21/h11-13,15-16,20,22H,18-19H2,1-10H3.
What are the key properties of tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate?
tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate has a molecular weight of 431.69 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-yn-3-yl]carbamate is sourced from PubChem (CID 54061970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).