ethyl 3-(propan-2-ylideneamino)oxypropanoate

C8H15NO3 — CID 15627856

IUPACethyl 3-(propan-2-ylideneamino)oxypropanoate
SMILESCCOC(=O)CCON=C(C)C
InChIInChI=1S/C8H15NO3/c1-4-11-8(10)5-6-12-9-7(2)3/h4-6H2,1-3H3
InChIKeyIWOZTUUSFZPBGB-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-(propan-2-ylideneamino)oxypropanoate

ethyl 3-(propan-2-ylideneamino)oxypropanoate (PubChem CID 15627856) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 3-(propan-2-ylideneamino)oxypropanoate.

Molecular Properties

Compound Nameethyl 3-(propan-2-ylideneamino)oxypropanoate
PubChem CID15627856
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 3-(propan-2-ylideneamino)oxypropanoate
SMILESCCOC(=O)CCON=C(C)C
InChIInChI=1S/C8H15NO3/c1-4-11-8(10)5-6-12-9-7(2)3/h4-6H2,1-3H3
InChIKeyIWOZTUUSFZPBGB-UHFFFAOYSA-N
XLogP1.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-ethoxyethylideneamino)oxypropanoate
CID 71331645
ethyl 3-carbamoyloxypropanoate
CID 175485814
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
(4-ethoxy-4-oxobutanoyl) sulfite
CID 174879639
ethyl 3-[acetyl(dimethylamino)amino]propanoate
CID 3024684
diethyl hexanedioate
CID 160747628
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
(3-ethoxy-3-oxopropyl) 2-methylpropanoate
CID 59093040
ethyl 3-(dihydroxyamino)oxypropanoate
CID 88938903

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(propan-2-ylideneamino)oxypropanoate?
The IUPAC name of ethyl 3-(propan-2-ylideneamino)oxypropanoate (CID 15627856) is ethyl 3-(propan-2-ylideneamino)oxypropanoate.
What is the SMILES notation for ethyl 3-(propan-2-ylideneamino)oxypropanoate?
The canonical SMILES for ethyl 3-(propan-2-ylideneamino)oxypropanoate is CCOC(=O)CCON=C(C)C.
What is the InChIKey of ethyl 3-(propan-2-ylideneamino)oxypropanoate?
The InChIKey is IWOZTUUSFZPBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-11-8(10)5-6-12-9-7(2)3/h4-6H2,1-3H3.
What are the key properties of ethyl 3-(propan-2-ylideneamino)oxypropanoate?
ethyl 3-(propan-2-ylideneamino)oxypropanoate has a molecular weight of 173.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(propan-2-ylideneamino)oxypropanoate is sourced from PubChem (CID 15627856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).