tert-butyl 2-(methylideneamino)acetate

C7H13NO2 — CID 15743659

IUPACtert-butyl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-8-4/h4-5H2,1-3H3
InChIKeyYHNRYRBZRJFPAM-UHFFFAOYSA-N
MW143.19 g/mol
LogP1.03
Rot. Bonds2

About tert-butyl 2-(methylideneamino)acetate

tert-butyl 2-(methylideneamino)acetate (PubChem CID 15743659) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is tert-butyl 2-(methylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(methylideneamino)acetate
PubChem CID15743659
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Nametert-butyl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OC(C)(C)C
InChIInChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-8-4/h4-5H2,1-3H3
InChIKeyYHNRYRBZRJFPAM-UHFFFAOYSA-N
XLogP1.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.03
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-(methylideneamino)acetate?
The IUPAC name of tert-butyl 2-(methylideneamino)acetate (CID 15743659) is tert-butyl 2-(methylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(methylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(methylideneamino)acetate is C=NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methylideneamino)acetate?
The InChIKey is YHNRYRBZRJFPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-7(2,3)10-6(9)5-8-4/h4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(methylideneamino)acetate?
tert-butyl 2-(methylideneamino)acetate has a molecular weight of 143.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylideneamino)acetate is sourced from PubChem (CID 15743659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).