methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C12H22N4O5 — CID 162489373

IUPACmethyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCOCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N4O5/c1-12(2,3)21-11(18)16(9-10(17)19-4)6-8-20-7-5-14-15-13/h5-9H2,1-4H3
InChIKeyXPSLKWUQALESGI-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.72
Rot. Bonds8

About methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 162489373) has the molecular formula C12H22N4O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID162489373
Molecular FormulaC12H22N4O5
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Namemethyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCOC(=O)CN(CCOCCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N4O5/c1-12(2,3)21-11(18)16(9-10(17)19-4)6-8-20-7-5-14-15-13/h5-9H2,1-4H3
InChIKeyXPSLKWUQALESGI-UHFFFAOYSA-N
XLogP1.72
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-ethylcarbamate
CID 166715036
methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 162489611
tert-butyl N-[2-(2-azidoethoxy)ethyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 162489603
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 126480426
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132133
tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 131709282
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
methyl 2-[2-(2-azidoethoxy)ethoxy]acetate
CID 16723228
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
CID 162489554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 162489373) is methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is COC(=O)CN(CCOCCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is XPSLKWUQALESGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O5/c1-12(2,3)21-11(18)16(9-10(17)19-4)6-8-20-7-5-14-15-13/h5-9H2,1-4H3.
What are the key properties of methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 302.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-azidoethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 162489373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).