methyl 3-propan-2-yliminobutanoate

C8H15NO2 — CID 54126248

IUPACmethyl 3-propan-2-yliminobutanoate
SMILESCOC(=O)C/C(C)=N/C(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)9-7(3)5-8(10)11-4/h6H,5H2,1-4H3/b9-7+
InChIKeyNRDXJTUQVBLBHC-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds3

About methyl 3-propan-2-yliminobutanoate

methyl 3-propan-2-yliminobutanoate (PubChem CID 54126248) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 3-propan-2-yliminobutanoate.

Molecular Properties

Compound Namemethyl 3-propan-2-yliminobutanoate
PubChem CID54126248
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 3-propan-2-yliminobutanoate
SMILESCOC(=O)C/C(C)=N/C(C)C
InChIInChI=1S/C8H15NO2/c1-6(2)9-7(3)5-8(10)11-4/h6H,5H2,1-4H3/b9-7+
InChIKeyNRDXJTUQVBLBHC-VQHVLOKHSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yliminobutanoate?
The IUPAC name of methyl 3-propan-2-yliminobutanoate (CID 54126248) is methyl 3-propan-2-yliminobutanoate.
What is the SMILES notation for methyl 3-propan-2-yliminobutanoate?
The canonical SMILES for methyl 3-propan-2-yliminobutanoate is COC(=O)C/C(C)=N/C(C)C.
What is the InChIKey of methyl 3-propan-2-yliminobutanoate?
The InChIKey is NRDXJTUQVBLBHC-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)9-7(3)5-8(10)11-4/h6H,5H2,1-4H3/b9-7+.
What are the key properties of methyl 3-propan-2-yliminobutanoate?
methyl 3-propan-2-yliminobutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yliminobutanoate is sourced from PubChem (CID 54126248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).