methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

C15H17NO3 — CID 78030797

IUPACmethyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=C(c1cccc(C)c1)N1CCCC1=O
InChIInChI=1S/C15H17NO3/c1-11-5-3-6-12(9-11)13(10-15(18)19-2)16-8-4-7-14(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyPEIWOPAUBHGZOC-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.13
Rot. Bonds3

About methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (PubChem CID 78030797) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
PubChem CID78030797
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCOC(=O)C=C(c1cccc(C)c1)N1CCCC1=O
InChIInChI=1S/C15H17NO3/c1-11-5-3-6-12(9-11)13(10-15(18)19-2)16-8-4-7-14(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyPEIWOPAUBHGZOC-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.13
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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Related Compounds

methyl (E)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
CID 139041263
methyl (Z)-3-(2-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
CID 72946801
N-(3-methylphenyl)-2-oxopyrrolidine-1-carboxamide
CID 71380614
3-methyl-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3340241
3-methylbenzoic acid
CID 7418
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(3-methylphenyl)methanone
CID 17480877
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
methyl (Z)-3-(2,4-dioxo-1,3-oxazolidin-3-yl)-3-phenylprop-2-enoate
CID 71476745
N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
1-[(E)-3-phenylpent-2-enoyl]pyrrolidin-2-one
CID 13001699
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (CID 78030797) is methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is COC(=O)C=C(c1cccc(C)c1)N1CCCC1=O.
What is the InChIKey of methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The InChIKey is PEIWOPAUBHGZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-5-3-6-12(9-11)13(10-15(18)19-2)16-8-4-7-14(16)17/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate has a molecular weight of 259.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylphenyl)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 78030797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).