methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate

C15H21N3O2Si — CID 10881227

IUPACmethyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate
SMILESC/C=C/[C@@H]([C@@H](N=[N+]=[N-])C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C15H21N3O2Si/c1-5-9-13(14(17-18-16)15(19)20-2)21(3,4)12-10-7-6-8-11-12/h5-11,13-14H,1-4H3/b9-5+/t13-,14+/m0/s1
InChIKeyIVYGGYULHXTPKQ-DBMMHUENSA-N
MW303.44 g/mol
LogP3.40
Rot. Bonds6

About methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate

methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate (PubChem CID 10881227) has the molecular formula C15H21N3O2Si and a molecular weight of 303.44 g/mol. Its IUPAC name is methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate
PubChem CID10881227
Molecular FormulaC15H21N3O2Si
Molecular Weight303.44 g/mol
Exact Mass303.14
IUPAC Namemethyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate
SMILESC/C=C/[C@@H]([C@@H](N=[N+]=[N-])C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C15H21N3O2Si/c1-5-9-13(14(17-18-16)15(19)20-2)21(3,4)12-10-7-6-8-11-12/h5-11,13-14H,1-4H3/b9-5+/t13-,14+/m0/s1
InChIKeyIVYGGYULHXTPKQ-DBMMHUENSA-N
XLogP3.40
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate?
The IUPAC name of methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate (CID 10881227) is methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate.
What is the SMILES notation for methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate?
The canonical SMILES for methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate is C/C=C/[C@@H]([C@@H](N=[N+]=[N-])C(=O)OC)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate?
The InChIKey is IVYGGYULHXTPKQ-DBMMHUENSA-N. The full InChI is InChI=1S/C15H21N3O2Si/c1-5-9-13(14(17-18-16)15(19)20-2)21(3,4)12-10-7-6-8-11-12/h5-11,13-14H,1-4H3/b9-5+/t13-,14+/m0/s1.
What are the key properties of methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate?
methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate has a molecular weight of 303.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3S)-2-azido-3-[dimethyl(phenyl)silyl]hex-4-enoate is sourced from PubChem (CID 10881227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).