methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate

C20H29NO3Si — CID 59990270

IUPACmethyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate
SMILESCOC(=O)OC(C#C[Si](C)(C)C)CCC/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO3Si/c1-17(18-11-7-6-8-12-18)21-15-10-9-13-19(24-20(22)23-2)14-16-25(3,4)5/h6-8,11-12,15,17,19H,9-10,13H2,1-5H3/b21-15+/t17-,19?/m1/s1
InChIKeyHDKGUSKSFSVIQB-SMBNKSGMSA-N
MW359.54 g/mol
LogP5.02
Rot. Bonds7

About methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate

methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate (PubChem CID 59990270) has the molecular formula C20H29NO3Si and a molecular weight of 359.54 g/mol. Its IUPAC name is methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate.

Molecular Properties

Compound Namemethyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate
PubChem CID59990270
Molecular FormulaC20H29NO3Si
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Namemethyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate
SMILESCOC(=O)OC(C#C[Si](C)(C)C)CCC/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO3Si/c1-17(18-11-7-6-8-12-18)21-15-10-9-13-19(24-20(22)23-2)14-16-25(3,4)5/h6-8,11-12,15,17,19H,9-10,13H2,1-5H3/b21-15+/t17-,19?/m1/s1
InChIKeyHDKGUSKSFSVIQB-SMBNKSGMSA-N
XLogP5.02
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate?
The IUPAC name of methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate (CID 59990270) is methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate.
What is the SMILES notation for methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate?
The canonical SMILES for methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate is COC(=O)OC(C#C[Si](C)(C)C)CCC/C=N/[C@H](C)c1ccccc1.
What is the InChIKey of methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate?
The InChIKey is HDKGUSKSFSVIQB-SMBNKSGMSA-N. The full InChI is InChI=1S/C20H29NO3Si/c1-17(18-11-7-6-8-12-18)21-15-10-9-13-19(24-20(22)23-2)14-16-25(3,4)5/h6-8,11-12,15,17,19H,9-10,13H2,1-5H3/b21-15+/t17-,19?/m1/s1.
What are the key properties of methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate?
methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate has a molecular weight of 359.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [7-[(1R)-1-phenylethyl]imino-1-trimethylsilylhept-1-yn-3-yl] carbonate is sourced from PubChem (CID 59990270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).