tert-butyl 2-(propan-2-ylideneamino)acetate

C9H17NO2 — CID 23137660

IUPACtert-butyl 2-(propan-2-ylideneamino)acetate
SMILESCC(C)=NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3
InChIKeyLNFFTVLYIHMFRN-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 2-(propan-2-ylideneamino)acetate

tert-butyl 2-(propan-2-ylideneamino)acetate (PubChem CID 23137660) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl 2-(propan-2-ylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(propan-2-ylideneamino)acetate
PubChem CID23137660
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl 2-(propan-2-ylideneamino)acetate
SMILESCC(C)=NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3
InChIKeyLNFFTVLYIHMFRN-UHFFFAOYSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
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-(propan-2-ylideneamino)acetate?
The IUPAC name of tert-butyl 2-(propan-2-ylideneamino)acetate (CID 23137660) is tert-butyl 2-(propan-2-ylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(propan-2-ylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(propan-2-ylideneamino)acetate is CC(C)=NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(propan-2-ylideneamino)acetate?
The InChIKey is LNFFTVLYIHMFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3.
What are the key properties of tert-butyl 2-(propan-2-ylideneamino)acetate?
tert-butyl 2-(propan-2-ylideneamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(propan-2-ylideneamino)acetate is sourced from PubChem (CID 23137660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).