[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate

C22H37NO3Si2 — CID 11080287

IUPAC[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
SMILESC=C(C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](C)N(C[Si](C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C22H37NO3Si2/c1-17(15-27(4,5)6)21(26-19(3)24)18(2)23(16-28(7,8)9)22(25)20-13-11-10-12-14-20/h10-14,18,21H,1,15-16H2,2-9H3/t18-,21-/m0/s1
InChIKeyJQJQNOWSKHSAFM-RXVVDRJESA-N
MW419.71 g/mol
LogP5.22
Rot. Bonds9

About [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate

[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate (PubChem CID 11080287) has the molecular formula C22H37NO3Si2 and a molecular weight of 419.71 g/mol. Its IUPAC name is [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
PubChem CID11080287
Molecular FormulaC22H37NO3Si2
Molecular Weight419.71 g/mol
Exact Mass419.23
IUPAC Name[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate
SMILESC=C(C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](C)N(C[Si](C)(C)C)C(=O)c1ccccc1
InChIInChI=1S/C22H37NO3Si2/c1-17(15-27(4,5)6)21(26-19(3)24)18(2)23(16-28(7,8)9)22(25)20-13-11-10-12-14-20/h10-14,18,21H,1,15-16H2,2-9H3/t18-,21-/m0/s1
InChIKeyJQJQNOWSKHSAFM-RXVVDRJESA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate (CID 11080287) is [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate is C=C(C[Si](C)(C)C)[C@H](OC(C)=O)[C@H](C)N(C[Si](C)(C)C)C(=O)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
The InChIKey is JQJQNOWSKHSAFM-RXVVDRJESA-N. The full InChI is InChI=1S/C22H37NO3Si2/c1-17(15-27(4,5)6)21(26-19(3)24)18(2)23(16-28(7,8)9)22(25)20-13-11-10-12-14-20/h10-14,18,21H,1,15-16H2,2-9H3/t18-,21-/m0/s1.
What are the key properties of [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate?
[(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate has a molecular weight of 419.71 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[benzoyl(trimethylsilylmethyl)amino]-2-(trimethylsilylmethyl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 11080287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).