tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one

C14H23NO3 — CID 174397368

IUPACtert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
SMILESC=C(C)C(=O)OC(C)(C)C.C=CN1CCCC1=O
InChIInChI=1S/C8H14O2.C6H9NO/c1-6(2)7(9)10-8(3,4)5;1-2-7-5-3-4-6(7)8/h1H2,2-5H3;2H,1,3-5H2
InChIKeyVWROYYFHHNFGHL-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one

tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one (PubChem CID 174397368) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Nametert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
PubChem CID174397368
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one
SMILESC=C(C)C(=O)OC(C)(C)C.C=CN1CCCC1=O
InChIInChI=1S/C8H14O2.C6H9NO/c1-6(2)7(9)10-8(3,4)5;1-2-7-5-3-4-6(7)8/h1H2,2-5H3;2H,1,3-5H2
InChIKeyVWROYYFHHNFGHL-UHFFFAOYSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
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-methylprop-2-enoate;1-ethenylpyrrolidin-2-one?
The IUPAC name of tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one (CID 174397368) is tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one?
The canonical SMILES for tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one is C=C(C)C(=O)OC(C)(C)C.C=CN1CCCC1=O.
What is the InChIKey of tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one?
The InChIKey is VWROYYFHHNFGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C6H9NO/c1-6(2)7(9)10-8(3,4)5;1-2-7-5-3-4-6(7)8/h1H2,2-5H3;2H,1,3-5H2.
What are the key properties of tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one?
tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one has a molecular weight of 253.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylprop-2-enoate;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 174397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).