2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate

C14H29NO5SSi — CID 54298618

IUPAC2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCO[Si](CCCSCC(C)C(=O)OCCN1CC1)(OC)OC
InChIInChI=1S/C14H29NO5SSi/c1-13(14(16)20-9-8-15-6-7-15)12-21-10-5-11-22(17-2,18-3)19-4/h13H,5-12H2,1-4H3
InChIKeySCOMNPKPBRDVPK-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.48
Rot. Bonds13

About 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate

2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate (PubChem CID 54298618) has the molecular formula C14H29NO5SSi and a molecular weight of 351.54 g/mol. Its IUPAC name is 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate.

Molecular Properties

Compound Name2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
PubChem CID54298618
Molecular FormulaC14H29NO5SSi
Molecular Weight351.54 g/mol
Exact Mass351.15
IUPAC Name2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
SMILESCO[Si](CCCSCC(C)C(=O)OCCN1CC1)(OC)OC
InChIInChI=1S/C14H29NO5SSi/c1-13(14(16)20-9-8-15-6-7-15)12-21-10-5-11-22(17-2,18-3)19-4/h13H,5-12H2,1-4H3
InChIKeySCOMNPKPBRDVPK-UHFFFAOYSA-N
XLogP1.48
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The IUPAC name of 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate (CID 54298618) is 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate.
What is the SMILES notation for 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The canonical SMILES for 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate is CO[Si](CCCSCC(C)C(=O)OCCN1CC1)(OC)OC.
What is the InChIKey of 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
The InChIKey is SCOMNPKPBRDVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5SSi/c1-13(14(16)20-9-8-15-6-7-15)12-21-10-5-11-22(17-2,18-3)19-4/h13H,5-12H2,1-4H3.
What are the key properties of 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate?
2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate has a molecular weight of 351.54 g/mol, XLogP of 1.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)ethyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate is sourced from PubChem (CID 54298618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).