tert-butyl 2-(ethylideneamino)-4-methylpentanoate

C12H23NO2 — CID 58934007

IUPACtert-butyl 2-(ethylideneamino)-4-methylpentanoate
SMILESC/C=N/C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-13-10(8-9(2)3)11(14)15-12(4,5)6/h7,9-10H,8H2,1-6H3/b13-7+
InChIKeyWFXIYRZRUKAXFA-NTUHNPAUSA-N
MW213.32 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 2-(ethylideneamino)-4-methylpentanoate

tert-butyl 2-(ethylideneamino)-4-methylpentanoate (PubChem CID 58934007) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is tert-butyl 2-(ethylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-(ethylideneamino)-4-methylpentanoate
PubChem CID58934007
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Nametert-butyl 2-(ethylideneamino)-4-methylpentanoate
SMILESC/C=N/C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-7-13-10(8-9(2)3)11(14)15-12(4,5)6/h7,9-10H,8H2,1-6H3/b13-7+
InChIKeyWFXIYRZRUKAXFA-NTUHNPAUSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
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 tert-butyl 2-(ethylideneamino)-4-methylpentanoate?
The IUPAC name of tert-butyl 2-(ethylideneamino)-4-methylpentanoate (CID 58934007) is tert-butyl 2-(ethylideneamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-(ethylideneamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-(ethylideneamino)-4-methylpentanoate is C/C=N/C(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(ethylideneamino)-4-methylpentanoate?
The InChIKey is WFXIYRZRUKAXFA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H23NO2/c1-7-13-10(8-9(2)3)11(14)15-12(4,5)6/h7,9-10H,8H2,1-6H3/b13-7+.
What are the key properties of tert-butyl 2-(ethylideneamino)-4-methylpentanoate?
tert-butyl 2-(ethylideneamino)-4-methylpentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(ethylideneamino)-4-methylpentanoate is sourced from PubChem (CID 58934007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).