2-methoxyethyl 3-amino-3-iminopropanoate

C6H12N2O3 — CID 12716916

IUPAC2-methoxyethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCCOC
InChIInChI=1S/C6H12N2O3/c1-10-2-3-11-6(9)4-5(7)8/h2-4H2,1H3,(H3,7,8)
InChIKeyGMFAQQPCXDHUCQ-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.50
Rot. Bonds5

About 2-methoxyethyl 3-amino-3-iminopropanoate

2-methoxyethyl 3-amino-3-iminopropanoate (PubChem CID 12716916) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-methoxyethyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-amino-3-iminopropanoate
PubChem CID12716916
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name2-methoxyethyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCCOC
InChIInChI=1S/C6H12N2O3/c1-10-2-3-11-6(9)4-5(7)8/h2-4H2,1H3,(H3,7,8)
InChIKeyGMFAQQPCXDHUCQ-UHFFFAOYSA-N
XLogP-0.50
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-amino-3-iminopropanoate?
The IUPAC name of 2-methoxyethyl 3-amino-3-iminopropanoate (CID 12716916) is 2-methoxyethyl 3-amino-3-iminopropanoate.
What is the SMILES notation for 2-methoxyethyl 3-amino-3-iminopropanoate?
The canonical SMILES for 2-methoxyethyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl 3-amino-3-iminopropanoate?
The InChIKey is GMFAQQPCXDHUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-10-2-3-11-6(9)4-5(7)8/h2-4H2,1H3,(H3,7,8).
What are the key properties of 2-methoxyethyl 3-amino-3-iminopropanoate?
2-methoxyethyl 3-amino-3-iminopropanoate has a molecular weight of 160.17 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 12716916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).