ethyl 3-(ethoxymethylideneamino)propanoate

C8H15NO3 — CID 54232177

IUPACethyl 3-(ethoxymethylideneamino)propanoate
SMILESCCO/C=N/CCC(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-11-7-9-6-5-8(10)12-4-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyQKAUYMHUIRKIFU-VQHVLOKHSA-N
MW173.21 g/mol
LogP1.00
Rot. Bonds6

About ethyl 3-(ethoxymethylideneamino)propanoate

ethyl 3-(ethoxymethylideneamino)propanoate (PubChem CID 54232177) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-(ethoxymethylideneamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(ethoxymethylideneamino)propanoate
PubChem CID54232177
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-(ethoxymethylideneamino)propanoate
SMILESCCO/C=N/CCC(=O)OCC
InChIInChI=1S/C8H15NO3/c1-3-11-7-9-6-5-8(10)12-4-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyQKAUYMHUIRKIFU-VQHVLOKHSA-N
XLogP1.00
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-isothiocyanatopropionate
CID 526514
Ethyl isocyanopropionate
CID 2758857
Ethyl 3-isocyanatopropanoate
CID 2733373
Methylene-beta-alanine methyl ester
CID 53672161
Propan-2-yl 3-isocyanatopropanoate
CID 28505696
Ethyl 3-(1-methoxyethylideneamino)propanoate
CID 12288895
3-Isocyanatopropyl acetate
CID 19802246
Propyl 3-isocyanatopropanoate
CID 20254755
2-Methylpropyl N-(oxomethylidene)-beta-alaninate
CID 53999345
Butyl 3-isocyanatopropanoate
CID 54304816
Ethyl 3-(methylideneamino)propanoate
CID 71507333
Cyano-(ethoxymethylidene)-(3-ethoxy-3-oxopropyl)azanium
CID 88099310

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxymethylideneamino)propanoate?
The IUPAC name of ethyl 3-(ethoxymethylideneamino)propanoate (CID 54232177) is ethyl 3-(ethoxymethylideneamino)propanoate.
What is the SMILES notation for ethyl 3-(ethoxymethylideneamino)propanoate?
The canonical SMILES for ethyl 3-(ethoxymethylideneamino)propanoate is CCO/C=N/CCC(=O)OCC.
What is the InChIKey of ethyl 3-(ethoxymethylideneamino)propanoate?
The InChIKey is QKAUYMHUIRKIFU-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-11-7-9-6-5-8(10)12-4-2/h7H,3-6H2,1-2H3/b9-7+.
What are the key properties of ethyl 3-(ethoxymethylideneamino)propanoate?
ethyl 3-(ethoxymethylideneamino)propanoate has a molecular weight of 173.21 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxymethylideneamino)propanoate is sourced from PubChem (CID 54232177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).