butyl 3-iminopropanoate

C7H13NO2 — CID 54567354

IUPACbutyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCC
InChIInChI=1S/C7H13NO2/c1-2-3-6-10-7(9)4-5-8/h5,8H,2-4,6H2,1H3/b8-5+
InChIKeyZUTXFVIFPVBYGM-VMPITWQZSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds5

About butyl 3-iminopropanoate

butyl 3-iminopropanoate (PubChem CID 54567354) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is butyl 3-iminopropanoate.

Molecular Properties

Compound Namebutyl 3-iminopropanoate
PubChem CID54567354
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namebutyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCCC
InChIInChI=1S/C7H13NO2/c1-2-3-6-10-7(9)4-5-8/h5,8H,2-4,6H2,1H3/b8-5+
InChIKeyZUTXFVIFPVBYGM-VMPITWQZSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-iminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-diazopropanoate
CID 12225878
Ethyl 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
ethyl (4E)-4-hydroxyiminobutanoate
CID 177553952
Ethyl 3-ethyliminopropanoate
CID 7838994
Methyl 3-iminopropanoate
CID 13678014
ethyl (3E)-3-ethoxyiminopropanoate
CID 15681769
Ethyl 3-methyliminopropanoate
CID 18322596
ethyl (3E)-3-ethoxyiminopropanoate;hydrochloride
CID 20063297
Ethyl-3-iminopropionate hydrochloride
CID 22749236
Butyl 3-imino-2-methylpropanoate
CID 53647701

Frequently Asked Questions

What is the IUPAC name of butyl 3-iminopropanoate?
The IUPAC name of butyl 3-iminopropanoate (CID 54567354) is butyl 3-iminopropanoate.
What is the SMILES notation for butyl 3-iminopropanoate?
The canonical SMILES for butyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCCC.
What is the InChIKey of butyl 3-iminopropanoate?
The InChIKey is ZUTXFVIFPVBYGM-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-6-10-7(9)4-5-8/h5,8H,2-4,6H2,1H3/b8-5+.
What are the key properties of butyl 3-iminopropanoate?
butyl 3-iminopropanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-iminopropanoate is sourced from PubChem (CID 54567354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).