2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate

C12H22N2O5 — CID 54482922

IUPAC2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(C)C)CC(=O)OCCOCCC
InChIInChI=1S/C12H22N2O5/c1-4-5-17-6-7-18-11(15)8-10(13)9-19-12(16)14(2)3/h13H,4-9H2,1-3H3/b13-10+
InChIKeyXQHCPJSNHFGXLS-JLHYYAGUSA-N
MW274.32 g/mol
LogP1.06
Rot. Bonds9

About 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate

2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate (PubChem CID 54482922) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate.

Molecular Properties

Compound Name2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate
PubChem CID54482922
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(C)C)CC(=O)OCCOCCC
InChIInChI=1S/C12H22N2O5/c1-4-5-17-6-7-18-11(15)8-10(13)9-19-12(16)14(2)3/h13H,4-9H2,1-3H3/b13-10+
InChIKeyXQHCPJSNHFGXLS-JLHYYAGUSA-N
XLogP1.06
TPSA88.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methoxyethyl 3-imino-4-(methylcarbamoyloxy)butanoate
CID 53718041
2-Methoxyethyl 4-carbamoyloxy-3-iminobutanoate
CID 53790089
2-Propoxyethyl 3-imino-4-(methylcarbamoyloxy)butanoate
CID 53844522
2-Propoxyethyl 4-carbamoyloxy-3-iminobutanoate
CID 53871202
Ethyl 3-imino-4-(methylcarbamoyloxy)butanoate
CID 53896516
2-Propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate
CID 54029858

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate?
The IUPAC name of 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate (CID 54482922) is 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate.
What is the SMILES notation for 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate?
The canonical SMILES for 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate is [H]/N=C(/COC(=O)N(C)C)CC(=O)OCCOCCC.
What is the InChIKey of 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate?
The InChIKey is XQHCPJSNHFGXLS-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-5-17-6-7-18-11(15)8-10(13)9-19-12(16)14(2)3/h13H,4-9H2,1-3H3/b13-10+.
What are the key properties of 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate?
2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate has a molecular weight of 274.32 g/mol, XLogP of 1.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 4-(dimethylcarbamoyloxy)-3-iminobutanoate is sourced from PubChem (CID 54482922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).