methyl 3-imino-4-methylpentanoate

C7H13NO2 — CID 54470706

IUPACmethyl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC)C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)6(8)4-7(9)10-3/h5,8H,4H2,1-3H3/b8-6-
InChIKeyXIDNJHGESWQUSA-VURMDHGXSA-N
MW143.19 g/mol
LogP1.23
Rot. Bonds3

About methyl 3-imino-4-methylpentanoate

methyl 3-imino-4-methylpentanoate (PubChem CID 54470706) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl 3-imino-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-imino-4-methylpentanoate
PubChem CID54470706
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC)C(C)C
InChIInChI=1S/C7H13NO2/c1-5(2)6(8)4-7(9)10-3/h5,8H,4H2,1-3H3/b8-6-
InChIKeyXIDNJHGESWQUSA-VURMDHGXSA-N
XLogP1.23
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 ≤ 51.23
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 methyl 3-imino-4-methylpentanoate?
The IUPAC name of methyl 3-imino-4-methylpentanoate (CID 54470706) is methyl 3-imino-4-methylpentanoate.
What is the SMILES notation for methyl 3-imino-4-methylpentanoate?
The canonical SMILES for methyl 3-imino-4-methylpentanoate is [H]/N=C(/CC(=O)OC)C(C)C.
What is the InChIKey of methyl 3-imino-4-methylpentanoate?
The InChIKey is XIDNJHGESWQUSA-VURMDHGXSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(2)6(8)4-7(9)10-3/h5,8H,4H2,1-3H3/b8-6-.
What are the key properties of methyl 3-imino-4-methylpentanoate?
methyl 3-imino-4-methylpentanoate has a molecular weight of 143.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-4-methylpentanoate is sourced from PubChem (CID 54470706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).