1-methoxyethanamine;2-oxopropanoic acid

C6H13NO4 — CID 174574648

IUPAC1-methoxyethanamine;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.COC(C)N
InChIInChI=1S/C3H9NO.C3H4O3/c1-3(4)5-2;1-2(4)3(5)6/h3H,4H2,1-2H3;1H3,(H,5,6)
InChIKeyNWOURPMQTDTGKH-UHFFFAOYSA-N
MW163.17 g/mol
LogP-0.40
Rot. Bonds2

About 1-methoxyethanamine;2-oxopropanoic acid

1-methoxyethanamine;2-oxopropanoic acid (PubChem CID 174574648) has the molecular formula C6H13NO4 and a molecular weight of 163.17 g/mol. Its IUPAC name is 1-methoxyethanamine;2-oxopropanoic acid.

Molecular Properties

Compound Name1-methoxyethanamine;2-oxopropanoic acid
PubChem CID174574648
Molecular FormulaC6H13NO4
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name1-methoxyethanamine;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.COC(C)N
InChIInChI=1S/C3H9NO.C3H4O3/c1-3(4)5-2;1-2(4)3(5)6/h3H,4H2,1-2H3;1H3,(H,5,6)
InChIKeyNWOURPMQTDTGKH-UHFFFAOYSA-N
XLogP-0.40
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560140
1-methoxyethanamine
CID 19353429
formic acid;1-methoxyethanamine
CID 87579928
manganese(2+);2-oxopropanoic acid
CID 162367990
butanoic acid;1-methoxyethanamine
CID 174560257
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445
acetic acid;ethane-1,1-diamine
CID 157325550
2-hydroxybutanedioic acid;1-methoxyethanamine
CID 174560192
2-hydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560190
strontium 2-oxopropanoic acid
CID 10154276
CID 131870939
CID 131870939
iridium;2-oxopropanoic acid
CID 174870791

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethanamine;2-oxopropanoic acid?
The IUPAC name of 1-methoxyethanamine;2-oxopropanoic acid (CID 174574648) is 1-methoxyethanamine;2-oxopropanoic acid.
What is the SMILES notation for 1-methoxyethanamine;2-oxopropanoic acid?
The canonical SMILES for 1-methoxyethanamine;2-oxopropanoic acid is CC(=O)C(=O)O.COC(C)N.
What is the InChIKey of 1-methoxyethanamine;2-oxopropanoic acid?
The InChIKey is NWOURPMQTDTGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO.C3H4O3/c1-3(4)5-2;1-2(4)3(5)6/h3H,4H2,1-2H3;1H3,(H,5,6).
What are the key properties of 1-methoxyethanamine;2-oxopropanoic acid?
1-methoxyethanamine;2-oxopropanoic acid has a molecular weight of 163.17 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethanamine;2-oxopropanoic acid is sourced from PubChem (CID 174574648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).