methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate

C10H15NO7Si — CID 175540024

IUPACmethyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate
SMILESCOC(=O)[Si](CCCN=C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO7Si/c1-16-8(13)19(9(14)17-2,10(15)18-3)6-4-5-11-7-12/h4-6H2,1-3H3
InChIKeyAKXKWPBOXFUKOA-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.21
Rot. Bonds7

About methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate

methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate (PubChem CID 175540024) has the molecular formula C10H15NO7Si and a molecular weight of 289.32 g/mol. Its IUPAC name is methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate.

Molecular Properties

Compound Namemethyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate
PubChem CID175540024
Molecular FormulaC10H15NO7Si
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Namemethyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate
SMILESCOC(=O)[Si](CCCN=C=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H15NO7Si/c1-16-8(13)19(9(14)17-2,10(15)18-3)6-4-5-11-7-12/h4-6H2,1-3H3
InChIKeyAKXKWPBOXFUKOA-UHFFFAOYSA-N
XLogP1.21
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate?
The IUPAC name of methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate (CID 175540024) is methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate.
What is the SMILES notation for methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate?
The canonical SMILES for methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate is COC(=O)[Si](CCCN=C=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate?
The InChIKey is AKXKWPBOXFUKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7Si/c1-16-8(13)19(9(14)17-2,10(15)18-3)6-4-5-11-7-12/h4-6H2,1-3H3.
What are the key properties of methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate?
methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate has a molecular weight of 289.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-isocyanatopropyl-bis(methoxycarbonyl)silyl]formate is sourced from PubChem (CID 175540024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).