[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate

C16H21NO4 — CID 58545256

IUPAC[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(N2C(=O)C(C)=C(C)C2=O)CC1
InChIInChI=1S/C16H21NO4/c1-9(2)16(20)21-13-7-5-12(6-8-13)17-14(18)10(3)11(4)15(17)19/h12-13H,1,5-8H2,2-4H3
InChIKeyPZJPTCFEKKMEJB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds3

About [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate

[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58545256) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate
PubChem CID58545256
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(N2C(=O)C(C)=C(C)C2=O)CC1
InChIInChI=1S/C16H21NO4/c1-9(2)16(20)21-13-7-5-12(6-8-13)17-14(18)10(3)11(4)15(17)19/h12-13H,1,5-8H2,2-4H3
InChIKeyPZJPTCFEKKMEJB-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate (CID 58545256) is [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(N2C(=O)C(C)=C(C)C2=O)CC1.
What is the InChIKey of [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is PZJPTCFEKKMEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-9(2)16(20)21-13-7-5-12(6-8-13)17-14(18)10(3)11(4)15(17)19/h12-13H,1,5-8H2,2-4H3.
What are the key properties of [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate?
[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58545256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).