methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate

C18H23NO3 — CID 135393715

IUPACmethyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1c(C)ccc(C)c1C1C=CCC1
InChIInChI=1S/C18H23NO3/c1-12-9-10-13(2)18(17(12)15-7-5-6-8-15)19(14(3)20)11-16(21)22-4/h5,7,9-10,15H,6,8,11H2,1-4H3
InChIKeyGOLUPCQZNZJQIS-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.26
Rot. Bonds4

About methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate

methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate (PubChem CID 135393715) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate
PubChem CID135393715
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate
SMILESCOC(=O)CN(C(C)=O)c1c(C)ccc(C)c1C1C=CCC1
InChIInChI=1S/C18H23NO3/c1-12-9-10-13(2)18(17(12)15-7-5-6-8-15)19(14(3)20)11-16(21)22-4/h5,7,9-10,15H,6,8,11H2,1-4H3
InChIKeyGOLUPCQZNZJQIS-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate?
The IUPAC name of methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate (CID 135393715) is methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate.
What is the SMILES notation for methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate?
The canonical SMILES for methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate is COC(=O)CN(C(C)=O)c1c(C)ccc(C)c1C1C=CCC1.
What is the InChIKey of methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate?
The InChIKey is GOLUPCQZNZJQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-9-10-13(2)18(17(12)15-7-5-6-8-15)19(14(3)20)11-16(21)22-4/h5,7,9-10,15H,6,8,11H2,1-4H3.
What are the key properties of methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate?
methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate has a molecular weight of 301.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-acetyl-2-cyclopent-2-en-1-yl-3,6-dimethylanilino)acetate is sourced from PubChem (CID 135393715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).