tert-butyl 2-(pentan-3-ylideneamino)acetate

C11H21NO2 — CID 59249456

IUPACtert-butyl 2-(pentan-3-ylideneamino)acetate
SMILESCCC(CC)=NCC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-6-9(7-2)12-8-10(13)14-11(3,4)5/h6-8H2,1-5H3
InChIKeyNYEUYJZOQBHUNK-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl 2-(pentan-3-ylideneamino)acetate

tert-butyl 2-(pentan-3-ylideneamino)acetate (PubChem CID 59249456) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl 2-(pentan-3-ylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(pentan-3-ylideneamino)acetate
PubChem CID59249456
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl 2-(pentan-3-ylideneamino)acetate
SMILESCCC(CC)=NCC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO2/c1-6-9(7-2)12-8-10(13)14-11(3,4)5/h6-8H2,1-5H3
InChIKeyNYEUYJZOQBHUNK-UHFFFAOYSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.59
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-(pentan-3-ylideneamino)acetate?
The IUPAC name of tert-butyl 2-(pentan-3-ylideneamino)acetate (CID 59249456) is tert-butyl 2-(pentan-3-ylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(pentan-3-ylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(pentan-3-ylideneamino)acetate is CCC(CC)=NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(pentan-3-ylideneamino)acetate?
The InChIKey is NYEUYJZOQBHUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-6-9(7-2)12-8-10(13)14-11(3,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(pentan-3-ylideneamino)acetate?
tert-butyl 2-(pentan-3-ylideneamino)acetate has a molecular weight of 199.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(pentan-3-ylideneamino)acetate is sourced from PubChem (CID 59249456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).