methyl 3-iminopentanoate

C6H11NO2 — CID 21426790

IUPACmethyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC
InChIInChI=1S/C6H11NO2/c1-3-5(7)4-6(8)9-2/h7H,3-4H2,1-2H3/b7-5+
InChIKeyGELLTMRVYFWOAD-FNORWQNLSA-N
MW129.16 g/mol
LogP0.98
Rot. Bonds3

About methyl 3-iminopentanoate

methyl 3-iminopentanoate (PubChem CID 21426790) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl 3-iminopentanoate.

Molecular Properties

Compound Namemethyl 3-iminopentanoate
PubChem CID21426790
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl 3-iminopentanoate
SMILES[H]/N=C(\CC)CC(=O)OC
InChIInChI=1S/C6H11NO2/c1-3-5(7)4-6(8)9-2/h7H,3-4H2,1-2H3/b7-5+
InChIKeyGELLTMRVYFWOAD-FNORWQNLSA-N
XLogP0.98
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.98
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-iminopentanoate?
The IUPAC name of methyl 3-iminopentanoate (CID 21426790) is methyl 3-iminopentanoate.
What is the SMILES notation for methyl 3-iminopentanoate?
The canonical SMILES for methyl 3-iminopentanoate is [H]/N=C(\CC)CC(=O)OC.
What is the InChIKey of methyl 3-iminopentanoate?
The InChIKey is GELLTMRVYFWOAD-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-5(7)4-6(8)9-2/h7H,3-4H2,1-2H3/b7-5+.
What are the key properties of methyl 3-iminopentanoate?
methyl 3-iminopentanoate has a molecular weight of 129.16 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iminopentanoate is sourced from PubChem (CID 21426790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).