methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate

C11H20N2O2 — CID 90902361

IUPACmethyl 2-ethanimidoyl-3-propan-2-yliminopentanoate
SMILES[H]/N=C(\C)C(C(=O)OC)/C(CC)=N/C(C)C
InChIInChI=1S/C11H20N2O2/c1-6-9(13-7(2)3)10(8(4)12)11(14)15-5/h7,10,12H,6H2,1-5H3/b12-8+,13-9+
InChIKeySBFLZFOXWQFKBF-QHKWOANTSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds5

About methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate

methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate (PubChem CID 90902361) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate.

Molecular Properties

Compound Namemethyl 2-ethanimidoyl-3-propan-2-yliminopentanoate
PubChem CID90902361
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Namemethyl 2-ethanimidoyl-3-propan-2-yliminopentanoate
SMILES[H]/N=C(\C)C(C(=O)OC)/C(CC)=N/C(C)C
InChIInChI=1S/C11H20N2O2/c1-6-9(13-7(2)3)10(8(4)12)11(14)15-5/h7,10,12H,6H2,1-5H3/b12-8+,13-9+
InChIKeySBFLZFOXWQFKBF-QHKWOANTSA-N
XLogP2.07
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-ethanimidoyl-3-imino-4-methylpentanoate
CID 123819996
Methyl 2-propan-2-yliminocyclopentane-1-carboxylate
CID 139895357
2-(N-butyl-C-methylcarbonimidoyl)pentanoate
CID 23175619

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate?
The IUPAC name of methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate (CID 90902361) is methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate.
What is the SMILES notation for methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate?
The canonical SMILES for methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate is [H]/N=C(\C)C(C(=O)OC)/C(CC)=N/C(C)C.
What is the InChIKey of methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate?
The InChIKey is SBFLZFOXWQFKBF-QHKWOANTSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-6-9(13-7(2)3)10(8(4)12)11(14)15-5/h7,10,12H,6H2,1-5H3/b12-8+,13-9+.
What are the key properties of methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate?
methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethanimidoyl-3-propan-2-yliminopentanoate is sourced from PubChem (CID 90902361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).