ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

C22H32Cl3NO4Si — CID 134847688

IUPACethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H32Cl3NO4Si/c1-7-29-19(27)14-13-18(16-30-31(5,6)21(2,3)4)26(20(28)22(23,24)25)15-17-11-9-8-10-12-17/h8-14,18H,7,15-16H2,1-6H3/b14-13+/t18-/m1/s1
InChIKeyWMGOJSAHJNLESY-KAUXGEHWSA-N
MW508.95 g/mol
LogP5.90
Rot. Bonds9

About ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (PubChem CID 134847688) has the molecular formula C22H32Cl3NO4Si and a molecular weight of 508.95 g/mol. Its IUPAC name is ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
PubChem CID134847688
Molecular FormulaC22H32Cl3NO4Si
Molecular Weight508.95 g/mol
Exact Mass507.12
IUPAC Nameethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C22H32Cl3NO4Si/c1-7-29-19(27)14-13-18(16-30-31(5,6)21(2,3)4)26(20(28)22(23,24)25)15-17-11-9-8-10-12-17/h8-14,18H,7,15-16H2,1-6H3/b14-13+/t18-/m1/s1
InChIKeyWMGOJSAHJNLESY-KAUXGEHWSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (CID 134847688) is ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is CCOC(=O)/C=C/[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The InChIKey is WMGOJSAHJNLESY-KAUXGEHWSA-N. The full InChI is InChI=1S/C22H32Cl3NO4Si/c1-7-29-19(27)14-13-18(16-30-31(5,6)21(2,3)4)26(20(28)22(23,24)25)15-17-11-9-8-10-12-17/h8-14,18H,7,15-16H2,1-6H3/b14-13+/t18-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate has a molecular weight of 508.95 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is sourced from PubChem (CID 134847688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).