propyl 3-imino-2-methylbutanoate

C8H15NO2 — CID 90736299

IUPACpropyl 3-imino-2-methylbutanoate
SMILES[H]/N=C(\C)C(C)C(=O)OCCC
InChIInChI=1S/C8H15NO2/c1-4-5-11-8(10)6(2)7(3)9/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyJMXWRERUFGCMSN-VQHVLOKHSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds4

About propyl 3-imino-2-methylbutanoate

propyl 3-imino-2-methylbutanoate (PubChem CID 90736299) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is propyl 3-imino-2-methylbutanoate.

Molecular Properties

Compound Namepropyl 3-imino-2-methylbutanoate
PubChem CID90736299
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namepropyl 3-imino-2-methylbutanoate
SMILES[H]/N=C(\C)C(C)C(=O)OCCC
InChIInChI=1S/C8H15NO2/c1-4-5-11-8(10)6(2)7(3)9/h6,9H,4-5H2,1-3H3/b9-7+
InChIKeyJMXWRERUFGCMSN-VQHVLOKHSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
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-methylbutanoate?
The IUPAC name of propyl 3-imino-2-methylbutanoate (CID 90736299) is propyl 3-imino-2-methylbutanoate.
What is the SMILES notation for propyl 3-imino-2-methylbutanoate?
The canonical SMILES for propyl 3-imino-2-methylbutanoate is [H]/N=C(\C)C(C)C(=O)OCCC.
What is the InChIKey of propyl 3-imino-2-methylbutanoate?
The InChIKey is JMXWRERUFGCMSN-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-11-8(10)6(2)7(3)9/h6,9H,4-5H2,1-3H3/b9-7+.
What are the key properties of propyl 3-imino-2-methylbutanoate?
propyl 3-imino-2-methylbutanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 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-methylbutanoate is sourced from PubChem (CID 90736299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).