methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate

C8H14N4O4 — CID 167356500

IUPACmethyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CN(CCC(=O)OC)N=[N+]=[N-]
InChIInChI=1S/C8H14N4O4/c1-3-16-8(14)6-12(11-10-9)5-4-7(13)15-2/h3-6H2,1-2H3
InChIKeyDNHSMSQICWHNJP-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.64
Rot. Bonds7

About methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate

methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate (PubChem CID 167356500) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate
PubChem CID167356500
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Namemethyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CN(CCC(=O)OC)N=[N+]=[N-]
InChIInChI=1S/C8H14N4O4/c1-3-16-8(14)6-12(11-10-9)5-4-7(13)15-2/h3-6H2,1-2H3
InChIKeyDNHSMSQICWHNJP-UHFFFAOYSA-N
XLogP0.64
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl butanedioate
CID 522068
methyl 4-[(2-ethoxy-2-oxoethyl)-propylamino]butanoate
CID 62027143
ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383
methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
ethyl 2-[methyl(propylcarbamoyl)amino]acetate
CID 10241951
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330781
methyl 3-[ethyl(hydroxy)amino]propanoate
CID 131223407
methyl 3-[(2-methoxy-2-oxoethyl)-methylamino]propanoate
CID 60658617
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
methyl 6-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexanoate
CID 59029711
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841

Frequently Asked Questions

What is the IUPAC name of methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate?
The IUPAC name of methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate (CID 167356500) is methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate?
The canonical SMILES for methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate is CCOC(=O)CN(CCC(=O)OC)N=[N+]=[N-].
What is the InChIKey of methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate?
The InChIKey is DNHSMSQICWHNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c1-3-16-8(14)6-12(11-10-9)5-4-7(13)15-2/h3-6H2,1-2H3.
What are the key properties of methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate?
methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate has a molecular weight of 230.22 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[azido-(2-ethoxy-2-oxoethyl)amino]propanoate is sourced from PubChem (CID 167356500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).