tert-butyl 2-(prop-2-enoylamino)acetate

C9H15NO3 — CID 57325294

IUPACtert-butyl 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10-6-8(12)13-9(2,3)4/h5H,1,6H2,2-4H3,(H,10,11)
InChIKeyCDGYQPSWBQZRIL-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds3

About tert-butyl 2-(prop-2-enoylamino)acetate

tert-butyl 2-(prop-2-enoylamino)acetate (PubChem CID 57325294) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 2-(prop-2-enoylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(prop-2-enoylamino)acetate
PubChem CID57325294
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 2-(prop-2-enoylamino)acetate
SMILESC=CC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-7(11)10-6-8(12)13-9(2,3)4/h5H,1,6H2,2-4H3,(H,10,11)
InChIKeyCDGYQPSWBQZRIL-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(prop-2-enoylamino)acetate?
The IUPAC name of tert-butyl 2-(prop-2-enoylamino)acetate (CID 57325294) is tert-butyl 2-(prop-2-enoylamino)acetate.
What is the SMILES notation for tert-butyl 2-(prop-2-enoylamino)acetate?
The canonical SMILES for tert-butyl 2-(prop-2-enoylamino)acetate is C=CC(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(prop-2-enoylamino)acetate?
The InChIKey is CDGYQPSWBQZRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-7(11)10-6-8(12)13-9(2,3)4/h5H,1,6H2,2-4H3,(H,10,11).
What are the key properties of tert-butyl 2-(prop-2-enoylamino)acetate?
tert-butyl 2-(prop-2-enoylamino)acetate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(prop-2-enoylamino)acetate is sourced from PubChem (CID 57325294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).