ethyl 2-(oxolan-3-ylmethylideneamino)acetate

C9H15NO3 — CID 172612631

IUPACethyl 2-(oxolan-3-ylmethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C1CCOC1
InChIInChI=1S/C9H15NO3/c1-2-13-9(11)6-10-5-8-3-4-12-7-8/h5,8H,2-4,6-7H2,1H3/b10-5+
InChIKeyMLQKULGMOSTXHI-BJMVGYQFSA-N
MW185.22 g/mol
LogP0.66
Rot. Bonds4

About ethyl 2-(oxolan-3-ylmethylideneamino)acetate

ethyl 2-(oxolan-3-ylmethylideneamino)acetate (PubChem CID 172612631) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 2-(oxolan-3-ylmethylideneamino)acetate.

Molecular Properties

Compound Nameethyl 2-(oxolan-3-ylmethylideneamino)acetate
PubChem CID172612631
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 2-(oxolan-3-ylmethylideneamino)acetate
SMILESCCOC(=O)C/N=C/C1CCOC1
InChIInChI=1S/C9H15NO3/c1-2-13-9(11)6-10-5-8-3-4-12-7-8/h5,8H,2-4,6-7H2,1H3/b10-5+
InChIKeyMLQKULGMOSTXHI-BJMVGYQFSA-N
XLogP0.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-but-(E)-ylideneamino]-acetic acid methyl ester
CID 87096444
Ethyl 2-(2-methylpropylideneamino)acetate
CID 20221994
Butyl 2-(3,3-dimethylbutylideneamino)acetate
CID 87139565
2-[(4-Methoxy-3-methylbutylidene)amino]acetic acid
CID 87580006
3-(2-Methylpropyliminomethyl)oxolan-2-one
CID 91058260
3-(Methyliminomethyl)oxolan-2-one
CID 91375779
3-(Ethyliminomethyl)oxolan-2-one
CID 123902192
2-(2-methylpropyl)-4H-1,3-oxazol-5-one
CID 141051951
Butyl 2-(propylideneamino)acetate
CID 174400600
Butyl 2-(butylideneamino)acetate
CID 174467194
Ethyl (E)-N-butylideneglycinate
CID 45082233
ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 121220272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxolan-3-ylmethylideneamino)acetate?
The IUPAC name of ethyl 2-(oxolan-3-ylmethylideneamino)acetate (CID 172612631) is ethyl 2-(oxolan-3-ylmethylideneamino)acetate.
What is the SMILES notation for ethyl 2-(oxolan-3-ylmethylideneamino)acetate?
The canonical SMILES for ethyl 2-(oxolan-3-ylmethylideneamino)acetate is CCOC(=O)C/N=C/C1CCOC1.
What is the InChIKey of ethyl 2-(oxolan-3-ylmethylideneamino)acetate?
The InChIKey is MLQKULGMOSTXHI-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-13-9(11)6-10-5-8-3-4-12-7-8/h5,8H,2-4,6-7H2,1H3/b10-5+.
What are the key properties of ethyl 2-(oxolan-3-ylmethylideneamino)acetate?
ethyl 2-(oxolan-3-ylmethylideneamino)acetate has a molecular weight of 185.22 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxolan-3-ylmethylideneamino)acetate is sourced from PubChem (CID 172612631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).