tert-butyl 2-(3,3-dimethylpentylideneamino)acetate

C13H25NO2 — CID 143958844

IUPACtert-butyl 2-(3,3-dimethylpentylideneamino)acetate
SMILESCCC(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-7-13(5,6)8-9-14-10-11(15)16-12(2,3)4/h9H,7-8,10H2,1-6H3/b14-9+
InChIKeyLFOXROIVDZYBKS-NTEUORMPSA-N
MW227.35 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 2-(3,3-dimethylpentylideneamino)acetate

tert-butyl 2-(3,3-dimethylpentylideneamino)acetate (PubChem CID 143958844) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is tert-butyl 2-(3,3-dimethylpentylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,3-dimethylpentylideneamino)acetate
PubChem CID143958844
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nametert-butyl 2-(3,3-dimethylpentylideneamino)acetate
SMILESCCC(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO2/c1-7-13(5,6)8-9-14-10-11(15)16-12(2,3)4/h9H,7-8,10H2,1-6H3/b14-9+
InChIKeyLFOXROIVDZYBKS-NTEUORMPSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.23
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-(3,3-dimethylpentylideneamino)acetate?
The IUPAC name of tert-butyl 2-(3,3-dimethylpentylideneamino)acetate (CID 143958844) is tert-butyl 2-(3,3-dimethylpentylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(3,3-dimethylpentylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(3,3-dimethylpentylideneamino)acetate is CCC(C)(C)C/C=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3,3-dimethylpentylideneamino)acetate?
The InChIKey is LFOXROIVDZYBKS-NTEUORMPSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-13(5,6)8-9-14-10-11(15)16-12(2,3)4/h9H,7-8,10H2,1-6H3/b14-9+.
What are the key properties of tert-butyl 2-(3,3-dimethylpentylideneamino)acetate?
tert-butyl 2-(3,3-dimethylpentylideneamino)acetate has a molecular weight of 227.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,3-dimethylpentylideneamino)acetate is sourced from PubChem (CID 143958844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).