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

C13H23NO3 — CID 6455531

IUPACN-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)NC(C)(C)C
InChIInChI=1S/C7H13NO.C6H10O2/c1-5-6(9)8-7(2,3)4;1-4-8-6(7)5(2)3/h5H,1H2,2-4H3,(H,8,9);2,4H2,1,3H3
InChIKeyWQIAGOXGCJMANQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.21
Rot. Bonds3

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

N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate (PubChem CID 6455531) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound NameN-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate
PubChem CID6455531
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC NameN-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)NC(C)(C)C
InChIInChI=1S/C7H13NO.C6H10O2/c1-5-6(9)8-7(2,3)4;1-4-8-6(7)5(2)3/h5H,1H2,2-4H3,(H,8,9);2,4H2,1,3H3
InChIKeyWQIAGOXGCJMANQ-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.21
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 2-methylprop-2-enoate?
The IUPAC name of N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate (CID 6455531) is N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate.
What is the SMILES notation for N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate?
The canonical SMILES for N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.C=CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate?
The InChIKey is WQIAGOXGCJMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C6H10O2/c1-5-6(9)8-7(2,3)4;1-4-8-6(7)5(2)3/h5H,1H2,2-4H3,(H,8,9);2,4H2,1,3H3.
What are the key properties of N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate?
N-tert-butylprop-2-enamide;ethyl 2-methylprop-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 2.21, 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 2-methylprop-2-enoate is sourced from PubChem (CID 6455531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).