ethenyl 4-imino-2-methoxybutanoate

C7H11NO3 — CID 163859415

IUPACethenyl 4-imino-2-methoxybutanoate
SMILES[H]/N=C/CC(OC)C(=O)OC=C
InChIInChI=1S/C7H11NO3/c1-3-11-7(9)6(10-2)4-5-8/h3,5-6,8H,1,4H2,2H3/b8-5+
InChIKeyPBECLVMLKKBLEZ-VMPITWQZSA-N
MW157.17 g/mol
LogP0.73
Rot. Bonds5

About ethenyl 4-imino-2-methoxybutanoate

ethenyl 4-imino-2-methoxybutanoate (PubChem CID 163859415) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethenyl 4-imino-2-methoxybutanoate.

Molecular Properties

Compound Nameethenyl 4-imino-2-methoxybutanoate
PubChem CID163859415
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethenyl 4-imino-2-methoxybutanoate
SMILES[H]/N=C/CC(OC)C(=O)OC=C
InChIInChI=1S/C7H11NO3/c1-3-11-7(9)6(10-2)4-5-8/h3,5-6,8H,1,4H2,2H3/b8-5+
InChIKeyPBECLVMLKKBLEZ-VMPITWQZSA-N
XLogP0.73
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-imino-2-methylbutanamide
CID 174442854
ethenyl (2S)-2-amino-4-methylpentanoate
CID 57471579
ethenyl 2-aminopropanoate
CID 23374910
carboxy 2-ethenyl-5-imino-2,3-dimethylpentanoate;hydrochloride
CID 174475976
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
ethenyl 2,2-diacetyloxyacetate
CID 88828479
ethenyl 2,2-dihydroxyacetate
CID 172859398
[(2S)-4-iminobutan-2-yl]-methylcarbamic acid
CID 175269858
methanimidoyl 2-propan-2-ylbut-3-enoate
CID 163575010
4-imino-2-methylbutanal
CID 148810573
sodium;diformyl 2-methoxybutanedioate;hydride
CID 174360377
3-imino-N-methoxypropanamide
CID 90877938

Frequently Asked Questions

What is the IUPAC name of ethenyl 4-imino-2-methoxybutanoate?
The IUPAC name of ethenyl 4-imino-2-methoxybutanoate (CID 163859415) is ethenyl 4-imino-2-methoxybutanoate.
What is the SMILES notation for ethenyl 4-imino-2-methoxybutanoate?
The canonical SMILES for ethenyl 4-imino-2-methoxybutanoate is [H]/N=C/CC(OC)C(=O)OC=C.
What is the InChIKey of ethenyl 4-imino-2-methoxybutanoate?
The InChIKey is PBECLVMLKKBLEZ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-11-7(9)6(10-2)4-5-8/h3,5-6,8H,1,4H2,2H3/b8-5+.
What are the key properties of ethenyl 4-imino-2-methoxybutanoate?
ethenyl 4-imino-2-methoxybutanoate has a molecular weight of 157.17 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 4-imino-2-methoxybutanoate is sourced from PubChem (CID 163859415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).