ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate

C7H13NO4 — CID 15937007

IUPACethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCO
InChIInChI=1S/C7H13NO4/c1-2-12-7(11)5-6(10)8-3-4-9/h9H,2-5H2,1H3,(H,8,10)
InChIKeyYEUYBWNZTSOPFI-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.95
Rot. Bonds5

About ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate

ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate (PubChem CID 15937007) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
PubChem CID15937007
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCO
InChIInChI=1S/C7H13NO4/c1-2-12-7(11)5-6(10)8-3-4-9/h9H,2-5H2,1H3,(H,8,10)
InChIKeyYEUYBWNZTSOPFI-UHFFFAOYSA-N
XLogP-0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl 3-[4-(dimethylamino)butylamino]-3-oxopropanoate
CID 110465406
ethyl 3-hydroxypropanoate
CID 160663371
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
CID 86326306
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl (E)-4-(2-hydroxyethylamino)-3-methylbut-3-enoate
CID 167080867
ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
CID 115138675
potassium;diethyl propanedioate;sulfanide
CID 159289328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate (CID 15937007) is ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate is CCOC(=O)CC(=O)NCCO.
What is the InChIKey of ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate?
The InChIKey is YEUYBWNZTSOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-12-7(11)5-6(10)8-3-4-9/h9H,2-5H2,1H3,(H,8,10).
What are the key properties of ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate?
ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate has a molecular weight of 175.18 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate is sourced from PubChem (CID 15937007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).