tert-butyl 3-methyliminopropanoate

C8H15NO2 — CID 90896677

IUPACtert-butyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO2/c1-8(2,3)11-7(10)5-6-9-4/h6H,5H2,1-4H3/b9-6+
InChIKeyAGRXDYBABFRSFK-RMKNXTFCSA-N
MW157.21 g/mol
LogP1.42
Rot. Bonds2

About tert-butyl 3-methyliminopropanoate

tert-butyl 3-methyliminopropanoate (PubChem CID 90896677) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is tert-butyl 3-methyliminopropanoate.

Molecular Properties

Compound Nametert-butyl 3-methyliminopropanoate
PubChem CID90896677
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nametert-butyl 3-methyliminopropanoate
SMILESC/N=C/CC(=O)OC(C)(C)C
InChIInChI=1S/C8H15NO2/c1-8(2,3)11-7(10)5-6-9-4/h6H,5H2,1-4H3/b9-6+
InChIKeyAGRXDYBABFRSFK-RMKNXTFCSA-N
XLogP1.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.42
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 3-methyliminopropanoate?
The IUPAC name of tert-butyl 3-methyliminopropanoate (CID 90896677) is tert-butyl 3-methyliminopropanoate.
What is the SMILES notation for tert-butyl 3-methyliminopropanoate?
The canonical SMILES for tert-butyl 3-methyliminopropanoate is C/N=C/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyliminopropanoate?
The InChIKey is AGRXDYBABFRSFK-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NO2/c1-8(2,3)11-7(10)5-6-9-4/h6H,5H2,1-4H3/b9-6+.
What are the key properties of tert-butyl 3-methyliminopropanoate?
tert-butyl 3-methyliminopropanoate has a molecular weight of 157.21 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyliminopropanoate is sourced from PubChem (CID 90896677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).