methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate

C33H47NO4Si — CID 57186267

IUPACmethyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47NO4Si/c1-8-25(9-2)20-31(34-24(3)35)30-22-26(32(36)37-7)21-27(30)23-38-39(33(4,5)6,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,22,25,27,30-31H,8-9,20-21,23H2,1-7H3,(H,34,35)/t27-,30+,31-/m0/s1
InChIKeyYHUYTHPJLZLLMN-XTHXZNCLSA-N
MW549.83 g/mol
LogP5.63
Rot. Bonds12

About methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate

methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate (PubChem CID 57186267) has the molecular formula C33H47NO4Si and a molecular weight of 549.83 g/mol. Its IUPAC name is methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate
PubChem CID57186267
Molecular FormulaC33H47NO4Si
Molecular Weight549.83 g/mol
Exact Mass549.33
IUPAC Namemethyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate
SMILESCCC(CC)C[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H47NO4Si/c1-8-25(9-2)20-31(34-24(3)35)30-22-26(32(36)37-7)21-27(30)23-38-39(33(4,5)6,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,22,25,27,30-31H,8-9,20-21,23H2,1-7H3,(H,34,35)/t27-,30+,31-/m0/s1
InChIKeyYHUYTHPJLZLLMN-XTHXZNCLSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate?
The IUPAC name of methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate (CID 57186267) is methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate is CCC(CC)C[C@H](NC(C)=O)[C@@H]1C=C(C(=O)OC)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate?
The InChIKey is YHUYTHPJLZLLMN-XTHXZNCLSA-N. The full InChI is InChI=1S/C33H47NO4Si/c1-8-25(9-2)20-31(34-24(3)35)30-22-26(32(36)37-7)21-27(30)23-38-39(33(4,5)6,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,22,25,27,30-31H,8-9,20-21,23H2,1-7H3,(H,34,35)/t27-,30+,31-/m0/s1.
What are the key properties of methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate?
methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate has a molecular weight of 549.83 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopentene-1-carboxylate is sourced from PubChem (CID 57186267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).