propan-2-yl 3-iminobutanoate

C7H13NO2 — CID 21426780

IUPACpropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h5,8H,4H2,1-3H3/b8-6+
InChIKeyFUYULKUZCGIZEH-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds3

About propan-2-yl 3-iminobutanoate

propan-2-yl 3-iminobutanoate (PubChem CID 21426780) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is propan-2-yl 3-iminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-iminobutanoate
PubChem CID21426780
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namepropan-2-yl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OC(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h5,8H,4H2,1-3H3/b8-6+
InChIKeyFUYULKUZCGIZEH-SOFGYWHQSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-iminobutanoate?
The IUPAC name of propan-2-yl 3-iminobutanoate (CID 21426780) is propan-2-yl 3-iminobutanoate.
What is the SMILES notation for propan-2-yl 3-iminobutanoate?
The canonical SMILES for propan-2-yl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-iminobutanoate?
The InChIKey is FUYULKUZCGIZEH-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h5,8H,4H2,1-3H3/b8-6+.
What are the key properties of propan-2-yl 3-iminobutanoate?
propan-2-yl 3-iminobutanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-iminobutanoate is sourced from PubChem (CID 21426780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).