[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate

C21H27NO4 — CID 646233

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIInChI=1S/C21H27NO4/c1-14-8-10-16(11-9-14)20(24)15(2)26-21(25)17-12-19(23)22(13-17)18-6-4-3-5-7-18/h8-11,15,17-18H,3-7,12-13H2,1-2H3
InChIKeyWHEXOKVAYAJDGG-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.29
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 646233) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
PubChem CID646233
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)C(C)OC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1
InChIInChI=1S/C21H27NO4/c1-14-8-10-16(11-9-14)20(24)15(2)26-21(25)17-12-19(23)22(13-17)18-6-4-3-5-7-18/h8-11,15,17-18H,3-7,12-13H2,1-2H3
InChIKeyWHEXOKVAYAJDGG-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate (CID 646233) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)C2CC(=O)N(C3CCCCC3)C2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WHEXOKVAYAJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-8-10-16(11-9-14)20(24)15(2)26-21(25)17-12-19(23)22(13-17)18-6-4-3-5-7-18/h8-11,15,17-18H,3-7,12-13H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 646233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).