N-tert-butylprop-2-enamide;ethyl prop-2-enoate

C12H21NO3 — CID 146290784

IUPACN-tert-butylprop-2-enamide;ethyl prop-2-enoate
SMILESC=CC(=O)NC(C)(C)C.C=CC(=O)OCC
InChIInChI=1S/C7H13NO.C5H8O2/c1-5-6(9)8-7(2,3)4;1-3-5(6)7-4-2/h5H,1H2,2-4H3,(H,8,9);3H,1,4H2,2H3
InChIKeyGBVLQPYWVKCFEP-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.82
Rot. Bonds3

About N-tert-butylprop-2-enamide;ethyl prop-2-enoate

N-tert-butylprop-2-enamide;ethyl prop-2-enoate (PubChem CID 146290784) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-tert-butylprop-2-enamide;ethyl prop-2-enoate.

Molecular Properties

Compound NameN-tert-butylprop-2-enamide;ethyl prop-2-enoate
PubChem CID146290784
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-tert-butylprop-2-enamide;ethyl prop-2-enoate
SMILESC=CC(=O)NC(C)(C)C.C=CC(=O)OCC
InChIInChI=1S/C7H13NO.C5H8O2/c1-5-6(9)8-7(2,3)4;1-3-5(6)7-4-2/h5H,1H2,2-4H3,(H,8,9);3H,1,4H2,2H3
InChIKeyGBVLQPYWVKCFEP-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.82
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 N-tert-butylprop-2-enamide;ethyl prop-2-enoate?
The IUPAC name of N-tert-butylprop-2-enamide;ethyl prop-2-enoate (CID 146290784) is N-tert-butylprop-2-enamide;ethyl prop-2-enoate.
What is the SMILES notation for N-tert-butylprop-2-enamide;ethyl prop-2-enoate?
The canonical SMILES for N-tert-butylprop-2-enamide;ethyl prop-2-enoate is C=CC(=O)NC(C)(C)C.C=CC(=O)OCC.
What is the InChIKey of N-tert-butylprop-2-enamide;ethyl prop-2-enoate?
The InChIKey is GBVLQPYWVKCFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C5H8O2/c1-5-6(9)8-7(2,3)4;1-3-5(6)7-4-2/h5H,1H2,2-4H3,(H,8,9);3H,1,4H2,2H3.
What are the key properties of N-tert-butylprop-2-enamide;ethyl prop-2-enoate?
N-tert-butylprop-2-enamide;ethyl prop-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylprop-2-enamide;ethyl prop-2-enoate is sourced from PubChem (CID 146290784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).