butyl 3-iminobutanoate

C8H15NO2 — CID 21426778

IUPACbutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C8H15NO2/c1-3-4-5-11-8(10)6-7(2)9/h9H,3-6H2,1-2H3/b9-7+
InChIKeyJWSWJHDEHIVDBQ-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.76
Rot. Bonds5

About butyl 3-iminobutanoate

butyl 3-iminobutanoate (PubChem CID 21426778) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is butyl 3-iminobutanoate.

Molecular Properties

Compound Namebutyl 3-iminobutanoate
PubChem CID21426778
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namebutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCC
InChIInChI=1S/C8H15NO2/c1-3-4-5-11-8(10)6-7(2)9/h9H,3-6H2,1-2H3/b9-7+
InChIKeyJWSWJHDEHIVDBQ-VQHVLOKHSA-N
XLogP1.76
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.76
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-iminobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-iminobutanoate?
The IUPAC name of butyl 3-iminobutanoate (CID 21426778) is butyl 3-iminobutanoate.
What is the SMILES notation for butyl 3-iminobutanoate?
The canonical SMILES for butyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCC.
What is the InChIKey of butyl 3-iminobutanoate?
The InChIKey is JWSWJHDEHIVDBQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-11-8(10)6-7(2)9/h9H,3-6H2,1-2H3/b9-7+.
What are the key properties of butyl 3-iminobutanoate?
butyl 3-iminobutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-iminobutanoate is sourced from PubChem (CID 21426778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).