methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate

C15H27N3O6 — CID 22889203

IUPACmethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C15H27N3O6/c1-22-13(19)10-16-4-6-17(11-14(20)23-2)8-9-18(7-5-16)12-15(21)24-3/h4-12H2,1-3H3
InChIKeyXMSMAVJBPXKCLO-UHFFFAOYSA-N
MW345.40 g/mol
LogP-1.58
Rot. Bonds6

About methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate

methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (PubChem CID 22889203) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
PubChem CID22889203
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Namemethyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C15H27N3O6/c1-22-13(19)10-16-4-6-17(11-14(20)23-2)8-9-18(7-5-16)12-15(21)24-3/h4-12H2,1-3H3
InChIKeyXMSMAVJBPXKCLO-UHFFFAOYSA-N
XLogP-1.58
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The IUPAC name of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate (CID 22889203) is methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The canonical SMILES for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is COC(=O)CN1CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
The InChIKey is XMSMAVJBPXKCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-22-13(19)10-16-4-6-17(11-14(20)23-2)8-9-18(7-5-16)12-15(21)24-3/h4-12H2,1-3H3.
What are the key properties of methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate?
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate has a molecular weight of 345.40 g/mol, XLogP of -1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-1,4,7-triazonan-1-yl]acetate is sourced from PubChem (CID 22889203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).