propyl 3-imino-2-methylpropanoate

C7H13NO2 — CID 57167242

IUPACpropyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-3-4-10-7(9)6(2)5-8/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyQCESJEPRRADDHR-VMPITWQZSA-N
MW143.19 g/mol
LogP1.23
Rot. Bonds4

About propyl 3-imino-2-methylpropanoate

propyl 3-imino-2-methylpropanoate (PubChem CID 57167242) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is propyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Namepropyl 3-imino-2-methylpropanoate
PubChem CID57167242
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namepropyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCC
InChIInChI=1S/C7H13NO2/c1-3-4-10-7(9)6(2)5-8/h5-6,8H,3-4H2,1-2H3/b8-5+
InChIKeyQCESJEPRRADDHR-VMPITWQZSA-N
XLogP1.23
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 ≤ 51.23
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 propyl 3-imino-2-methylpropanoate?
The IUPAC name of propyl 3-imino-2-methylpropanoate (CID 57167242) is propyl 3-imino-2-methylpropanoate.
What is the SMILES notation for propyl 3-imino-2-methylpropanoate?
The canonical SMILES for propyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCCC.
What is the InChIKey of propyl 3-imino-2-methylpropanoate?
The InChIKey is QCESJEPRRADDHR-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-10-7(9)6(2)5-8/h5-6,8H,3-4H2,1-2H3/b8-5+.
What are the key properties of propyl 3-imino-2-methylpropanoate?
propyl 3-imino-2-methylpropanoate has a molecular weight of 143.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 57167242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).