2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid

C10H15NO6 — CID 6995910

IUPAC2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
SMILESCCOC(=O)C(/C=N/CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b11-5+
InChIKeyPFHSNWRAZXBODS-VZUCSPMQSA-N
MW245.23 g/mol
LogP-0.12
Rot. Bonds7

About 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid

2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid (PubChem CID 6995910) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
PubChem CID6995910
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid
SMILESCCOC(=O)C(/C=N/CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b11-5+
InChIKeyPFHSNWRAZXBODS-VZUCSPMQSA-N
XLogP-0.12
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(methyliminomethyl)propanedioate
CID 90924832
N-Carbethoxymethylimine, formylmalonic acid diethyl ester
CID 533704
N-Carbethoxymethyliminomethylmalonic acid methyl, ethyl ester
CID 574732
N-Carbethoxymethyliminomethylylmalonic acid dimethyl ester
CID 574937
2-[(3-Methoxy-2-methyl-3-oxopropylidene)amino]acetic acid
CID 57112343
diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
CID 88609045
(3-Methoxy-2-methoxycarbonyl-3-oxopropylidene)carbamic acid
CID 91211554
(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)-methylideneazanium
CID 147236110
2-[(3-Ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetate
CID 6995909
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995911
(2S)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoic acid
CID 6995912
(2R)-2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]-3-hydroxypropanoate
CID 6995913

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid?
The IUPAC name of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid (CID 6995910) is 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid?
The canonical SMILES for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid is CCOC(=O)C(/C=N/CC(=O)O)C(=O)OCC.
What is the InChIKey of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid?
The InChIKey is PFHSNWRAZXBODS-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H15NO6/c1-3-16-9(14)7(10(15)17-4-2)5-11-6-8(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b11-5+.
What are the key properties of 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid?
2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid has a molecular weight of 245.23 g/mol, XLogP of -0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)amino]acetic acid is sourced from PubChem (CID 6995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).