methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate

C21H35N3O4Si — CID 10364901

IUPACmethyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OCCCCCO[Si](C)(C)C(C)(C)C)c1)N=[N+]=[N-]
InChIInChI=1S/C21H35N3O4Si/c1-21(2,3)29(5,6)28-14-9-7-8-13-27-18-12-10-11-17(15-18)16-19(23-24-22)20(25)26-4/h10-12,15,19H,7-9,13-14,16H2,1-6H3
InChIKeyCSFADJOGCVZSFQ-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.65
Rot. Bonds12

About methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate

methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate (PubChem CID 10364901) has the molecular formula C21H35N3O4Si and a molecular weight of 421.61 g/mol. Its IUPAC name is methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate
PubChem CID10364901
Molecular FormulaC21H35N3O4Si
Molecular Weight421.61 g/mol
Exact Mass421.24
IUPAC Namemethyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OCCCCCO[Si](C)(C)C(C)(C)C)c1)N=[N+]=[N-]
InChIInChI=1S/C21H35N3O4Si/c1-21(2,3)29(5,6)28-14-9-7-8-13-27-18-12-10-11-17(15-18)16-19(23-24-22)20(25)26-4/h10-12,15,19H,7-9,13-14,16H2,1-6H3
InChIKeyCSFADJOGCVZSFQ-UHFFFAOYSA-N
XLogP5.65
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propan-1-amine
CID 67316685
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
(2S,3S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-methoxyphenoxy)butan-2-ol
CID 90032368
methyl (2R)-2-amino-3-[[3-(2-azidoethoxy)phenyl]methylsulfanyl]propanoate
CID 158918735
methyl 2-(aminomethyl)-3-(3-ethoxyphenyl)propanoate
CID 60872757
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
(2-azido-3-phenylpropoxy)-tert-butyl-dimethylsilane
CID 151887503
methyl 2-[(2-hydroxy-4-tetradecoxyphenyl)methylideneamino]-3-phenylpropanoate
CID 171919299
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate?
The IUPAC name of methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate (CID 10364901) is methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate is COC(=O)C(Cc1cccc(OCCCCCO[Si](C)(C)C(C)(C)C)c1)N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate?
The InChIKey is CSFADJOGCVZSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4Si/c1-21(2,3)29(5,6)28-14-9-7-8-13-27-18-12-10-11-17(15-18)16-19(23-24-22)20(25)26-4/h10-12,15,19H,7-9,13-14,16H2,1-6H3.
What are the key properties of methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate?
methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate has a molecular weight of 421.61 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-[3-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]phenyl]propanoate is sourced from PubChem (CID 10364901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).