tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate

C28H40N4O3Si — CID 162397359

IUPACtert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C28H40N4O3Si/c1-8-24(30-26(33)35-27(2,3)4)25(31-32-29)20-15-21-34-36(28(5,6)7,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h8-14,16-19,24-25H,1,15,20-21H2,2-7H3,(H,30,33)/t24-,25-/m1/s1
InChIKeyFKXFUEZBOLJNCU-JWQCQUIFSA-N
MW508.74 g/mol
LogP6.10
Rot. Bonds11

About tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate (PubChem CID 162397359) has the molecular formula C28H40N4O3Si and a molecular weight of 508.74 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate
PubChem CID162397359
Molecular FormulaC28H40N4O3Si
Molecular Weight508.74 g/mol
Exact Mass508.29
IUPAC Nametert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate
SMILESC=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C28H40N4O3Si/c1-8-24(30-26(33)35-27(2,3)4)25(31-32-29)20-15-21-34-36(28(5,6)7,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h8-14,16-19,24-25H,1,15,20-21H2,2-7H3,(H,30,33)/t24-,25-/m1/s1
InChIKeyFKXFUEZBOLJNCU-JWQCQUIFSA-N
XLogP6.10
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate (CID 162397359) is tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate is C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate?
The InChIKey is FKXFUEZBOLJNCU-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H40N4O3Si/c1-8-24(30-26(33)35-27(2,3)4)25(31-32-29)20-15-21-34-36(28(5,6)7,22-16-11-9-12-17-22)23-18-13-10-14-19-23/h8-14,16-19,24-25H,1,15,20-21H2,2-7H3,(H,30,33)/t24-,25-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate has a molecular weight of 508.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-azido-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-3-yl]carbamate is sourced from PubChem (CID 162397359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).