propyl 3-iminobutanoate

C7H13NO2 — CID 21426792

IUPACpropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-3-4-10-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+
InChIKeyPXCRFNYWGTZCJY-SOFGYWHQSA-N
MW143.19 g/mol
LogP1.37
Rot. Bonds4

About propyl 3-iminobutanoate

propyl 3-iminobutanoate (PubChem CID 21426792) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is propyl 3-iminobutanoate.

Molecular Properties

Compound Namepropyl 3-iminobutanoate
PubChem CID21426792
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namepropyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-3-4-10-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+
InChIKeyPXCRFNYWGTZCJY-SOFGYWHQSA-N
XLogP1.37
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

2-Oxobutyric acid, ethyl ester oxime
CID 6412494
ethyl (2E)-2-hydroxyiminobutanoate
CID 6797161
Ethyl 3-iminobutanoate
CID 319843
ethyl N-fluoroiminobutyrate
CID 129811423
Ethyl 3-(hydroxyimino)butanoate
CID 226763
Methyl 3-iminobutanoate
CID 7058038
Propan-2-yl 3-iminobutanoate
CID 21426780
Ethoxycarbonylpropio amide
CID 53757951
Imino-butyrolactone
CID 53871818
Ethyl alpha-diazobutanoate
CID 54069416
4-Iminooxolan-2-one
CID 57115659
Ethyl 3-(methoxyimino)butanoate
CID 73185894

Frequently Asked Questions

What is the IUPAC name of propyl 3-iminobutanoate?
The IUPAC name of propyl 3-iminobutanoate (CID 21426792) is propyl 3-iminobutanoate.
What is the SMILES notation for propyl 3-iminobutanoate?
The canonical SMILES for propyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCC.
What is the InChIKey of propyl 3-iminobutanoate?
The InChIKey is PXCRFNYWGTZCJY-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-10-7(9)5-6(2)8/h8H,3-5H2,1-2H3/b8-6+.
What are the key properties of propyl 3-iminobutanoate?
propyl 3-iminobutanoate has a molecular weight of 143.19 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-iminobutanoate is sourced from PubChem (CID 21426792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).