3-O-(2-aminoethyl) 1-O-methyl propanedioate

C6H11NO4 — CID 57313021

IUPAC3-O-(2-aminoethyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCN
InChIInChI=1S/C6H11NO4/c1-10-5(8)4-6(9)11-3-2-7/h2-4,7H2,1H3
InChIKeyWCOPXMYARWAAKU-UHFFFAOYSA-N
MW161.16 g/mol
LogP-0.95
Rot. Bonds4

About 3-O-(2-aminoethyl) 1-O-methyl propanedioate

3-O-(2-aminoethyl) 1-O-methyl propanedioate (PubChem CID 57313021) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-O-(2-aminoethyl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(2-aminoethyl) 1-O-methyl propanedioate
PubChem CID57313021
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name3-O-(2-aminoethyl) 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCN
InChIInChI=1S/C6H11NO4/c1-10-5(8)4-6(9)11-3-2-7/h2-4,7H2,1H3
InChIKeyWCOPXMYARWAAKU-UHFFFAOYSA-N
XLogP-0.95
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 87726616
CID 87726616
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
2-aminoethyl 2-(methylamino)acetate
CID 174621897
3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
CID 10546340
bis(2-aminoethyl) butanedioate
CID 12073124
2-aminoethyl propanoate;zinc
CID 175266115
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
CID 168950303
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 100910535
methyl 3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 172915982
2-aminoethyl propanoate;cyclopropane
CID 174936306
2-aminoethyl 2-hydroxyacetate;N,N-dimethylmethanamine
CID 174615964
dimethyl propanedioate;methanesulfonic acid
CID 172769091

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-aminoethyl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(2-aminoethyl) 1-O-methyl propanedioate (CID 57313021) is 3-O-(2-aminoethyl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(2-aminoethyl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(2-aminoethyl) 1-O-methyl propanedioate is COC(=O)CC(=O)OCCN.
What is the InChIKey of 3-O-(2-aminoethyl) 1-O-methyl propanedioate?
The InChIKey is WCOPXMYARWAAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-10-5(8)4-6(9)11-3-2-7/h2-4,7H2,1H3.
What are the key properties of 3-O-(2-aminoethyl) 1-O-methyl propanedioate?
3-O-(2-aminoethyl) 1-O-methyl propanedioate has a molecular weight of 161.16 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-aminoethyl) 1-O-methyl propanedioate is sourced from PubChem (CID 57313021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).