(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

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Related Compounds

[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
[2-(2-methylpropoxycarbonyl)-2-(1-phenylethyl)cyclopentyl] 4-methylbenzoate
CID 158652345
(2-benzyl-2-ethylcyclopentyl) 3-methylbenzoate
CID 91052277
[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate
CID 91355009
trans-(1S,2R)-1-benzyl-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146201513
1-butyl-2-(3-methylbenzoyl)oxycyclopentane-1-carboxylic acid
CID 90985813
ethyl 2-acetyloxy-1-(2-phenylethyl)cyclopentane-1-carboxylate
CID 69201738
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

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).