ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate

C10H17N3O3 — CID 85295275

IUPACethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCC(=O)C=[N+]=[N-]
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)8-13(2)6-4-5-9(14)7-12-11/h7H,3-6,8H2,1-2H3
InChIKeyLLXZDXBOOREAKR-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.13
Rot. Bonds8

About ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate

ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate (PubChem CID 85295275) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate
PubChem CID85295275
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCC(=O)C=[N+]=[N-]
InChIInChI=1S/C10H17N3O3/c1-3-16-10(15)8-13(2)6-4-5-9(14)7-12-11/h7H,3-6,8H2,1-2H3
InChIKeyLLXZDXBOOREAKR-UHFFFAOYSA-N
XLogP0.13
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[methyl-[4-(methylamino)-4-oxobutyl]amino]acetate
CID 63892113
ethyl 2-[methyl(4,4,4-trifluorobutyl)amino]acetate
CID 115518030
ethyl 2-[2-aminoethyl(methyl)amino]acetate;hydrochloride
CID 154726143
ethyl 4-[methyl(propyl)amino]butanoate
CID 164991829
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020
ethyl 2-[2-ethylsulfonylethyl(methyl)amino]acetate
CID 62010807
methyl 2-[[4-(dimethylamino)-4-oxobutyl]-methylamino]acetate
CID 62026509
ethyl 3-[3-hydroxypropyl(methyl)amino]propanoate
CID 62012804
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate
CID 115872974
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600
ethyl 3-[3-ethoxypropyl(methyl)amino]propanoate
CID 65180568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate (CID 85295275) is ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate is CCOC(=O)CN(C)CCCC(=O)C=[N+]=[N-].
What is the InChIKey of ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate?
The InChIKey is LLXZDXBOOREAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-16-10(15)8-13(2)6-4-5-9(14)7-12-11/h7H,3-6,8H2,1-2H3.
What are the key properties of ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate?
ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate has a molecular weight of 227.26 g/mol, XLogP of 0.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-diazo-4-oxopentyl)-methylamino]acetate is sourced from PubChem (CID 85295275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).