[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate

C23H37NO3Si — CID 102466426

IUPAC[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C23H37NO3Si/c1-6-23(26-19(2)25)22(17-20-13-9-7-10-14-20)24(27-28(3,4)5)18-21-15-11-8-12-16-21/h6,8,11-12,15-16,20,22-23H,1,7,9-10,13-14,17-18H2,2-5H3/t22-,23+/m0/s1
InChIKeyHTLUDMQQOBVKIM-XZOQPEGZSA-N
MW403.64 g/mol
LogP5.71
Rot. Bonds10

About [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate

[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate (PubChem CID 102466426) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate
PubChem CID102466426
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Name[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)O[Si](C)(C)C
InChIInChI=1S/C23H37NO3Si/c1-6-23(26-19(2)25)22(17-20-13-9-7-10-14-20)24(27-28(3,4)5)18-21-15-11-8-12-16-21/h6,8,11-12,15-16,20,22-23H,1,7,9-10,13-14,17-18H2,2-5H3/t22-,23+/m0/s1
InChIKeyHTLUDMQQOBVKIM-XZOQPEGZSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate (CID 102466426) is [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate is C=C[C@@H](OC(C)=O)[C@H](CC1CCCCC1)N(Cc1ccccc1)O[Si](C)(C)C.
What is the InChIKey of [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate?
The InChIKey is HTLUDMQQOBVKIM-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-6-23(26-19(2)25)22(17-20-13-9-7-10-14-20)24(27-28(3,4)5)18-21-15-11-8-12-16-21/h6,8,11-12,15-16,20,22-23H,1,7,9-10,13-14,17-18H2,2-5H3/t22-,23+/m0/s1.
What are the key properties of [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate?
[(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate has a molecular weight of 403.64 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[benzyl(trimethylsilyloxy)amino]-5-cyclohexylpent-1-en-3-yl] acetate is sourced from PubChem (CID 102466426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).