propan-2-yl 2-(methylideneamino)acetate

C6H11NO2 — CID 23137659

IUPACpropan-2-yl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OC(C)C
InChIInChI=1S/C6H11NO2/c1-5(2)9-6(8)4-7-3/h5H,3-4H2,1-2H3
InChIKeyGWLLVOPUHARBCP-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.64
Rot. Bonds3

About propan-2-yl 2-(methylideneamino)acetate

propan-2-yl 2-(methylideneamino)acetate (PubChem CID 23137659) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is propan-2-yl 2-(methylideneamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(methylideneamino)acetate
PubChem CID23137659
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namepropan-2-yl 2-(methylideneamino)acetate
SMILESC=NCC(=O)OC(C)C
InChIInChI=1S/C6H11NO2/c1-5(2)9-6(8)4-7-3/h5H,3-4H2,1-2H3
InChIKeyGWLLVOPUHARBCP-UHFFFAOYSA-N
XLogP0.64
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl isocyanatoacetate
CID 86921
Ethyl 2-(methylideneamino)acetate
CID 12755258
Ethyl 2-(propan-2-yloxymethylideneamino)acetate
CID 13549694
Tert-butyl 2-(methylideneamino)acetate
CID 15743659
Isopropyl isocyanoacetate
CID 18953452
Tert-butyl 2-(ethoxymethylideneamino)acetate
CID 20029015
Acetic acid, isocyanato-, propyl ester
CID 20186645
Ethyl 2-(ethoxymethylideneamino)acetate
CID 20535597
Ethyl 2-(ethoxymethylideneamino)propanoate
CID 20535615
2-(Propan-2-yloxymethylideneamino)acetic acid
CID 21284918
Propan-2-yl N-(sulfanylidenemethylidene)glycinate
CID 21292262
potassium N-(2-ethoxy-2-oxoethyl)methanimidate
CID 23709234

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(methylideneamino)acetate?
The IUPAC name of propan-2-yl 2-(methylideneamino)acetate (CID 23137659) is propan-2-yl 2-(methylideneamino)acetate.
What is the SMILES notation for propan-2-yl 2-(methylideneamino)acetate?
The canonical SMILES for propan-2-yl 2-(methylideneamino)acetate is C=NCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(methylideneamino)acetate?
The InChIKey is GWLLVOPUHARBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(2)9-6(8)4-7-3/h5H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-(methylideneamino)acetate?
propan-2-yl 2-(methylideneamino)acetate has a molecular weight of 129.16 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(methylideneamino)acetate is sourced from PubChem (CID 23137659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).