methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one

C12H19NO3 — CID 70414789

IUPACmethyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=C(C)C(=O)OC.C=CC(=O)N1CCCC1
InChIInChI=1S/C7H11NO.C5H8O2/c1-2-7(9)8-5-3-4-6-8;1-4(2)5(6)7-3/h2H,1,3-6H2;1H2,2-3H3
InChIKeyOMQVBFVQSSINEG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.53
Rot. Bonds2

About methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one

methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 70414789) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID70414789
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=C(C)C(=O)OC.C=CC(=O)N1CCCC1
InChIInChI=1S/C7H11NO.C5H8O2/c1-2-7(9)8-5-3-4-6-8;1-4(2)5(6)7-3/h2H,1,3-6H2;1H2,2-3H3
InChIKeyOMQVBFVQSSINEG-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.53
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 methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one (CID 70414789) is methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one is C=C(C)C(=O)OC.C=CC(=O)N1CCCC1.
What is the InChIKey of methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is OMQVBFVQSSINEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C5H8O2/c1-2-7(9)8-5-3-4-6-8;1-4(2)5(6)7-3/h2H,1,3-6H2;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one?
methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 225.29 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 70414789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).