(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate

C22H24O4 — CID 69199533

IUPAC(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
SMILESCOC(=O)C1(Cc2ccccc2)CCCC1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24O4/c1-16-10-12-18(13-11-16)20(23)26-19-9-6-14-22(19,21(24)25-2)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
InChIKeyQLEKUSBWPMDAHG-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.11
Rot. Bonds5

About (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate

(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate (PubChem CID 69199533) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
PubChem CID69199533
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
SMILESCOC(=O)C1(Cc2ccccc2)CCCC1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24O4/c1-16-10-12-18(13-11-16)20(23)26-19-9-6-14-22(19,21(24)25-2)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
InChIKeyQLEKUSBWPMDAHG-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate?
The IUPAC name of (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate (CID 69199533) is (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate.
What is the SMILES notation for (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate?
The canonical SMILES for (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate is COC(=O)C1(Cc2ccccc2)CCCC1OC(=O)c1ccc(C)cc1.
What is the InChIKey of (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate?
The InChIKey is QLEKUSBWPMDAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-16-10-12-18(13-11-16)20(23)26-19-9-6-14-22(19,21(24)25-2)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3.
What are the key properties of (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate?
(2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate has a molecular weight of 352.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate is sourced from PubChem (CID 69199533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).