[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate

C22H24O4 — CID 91355009

IUPAC[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate
SMILESCOC(=O)C1(OC(=O)c2ccccc2)CCCC1Cc1ccc(C)cc1
InChIInChI=1S/C22H24O4/c1-16-10-12-17(13-11-16)15-19-9-6-14-22(19,21(24)25-2)26-20(23)18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
InChIKeyCMILLJYUEAPXCJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.11
Rot. Bonds5

About [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate

[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate (PubChem CID 91355009) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate
PubChem CID91355009
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate
SMILESCOC(=O)C1(OC(=O)c2ccccc2)CCCC1Cc1ccc(C)cc1
InChIInChI=1S/C22H24O4/c1-16-10-12-17(13-11-16)15-19-9-6-14-22(19,21(24)25-2)26-20(23)18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3
InChIKeyCMILLJYUEAPXCJ-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-benzyl-2-methoxycarbonylcyclopentyl) 4-methylbenzoate
CID 69199533
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
[2-methoxycarbonyl-2-(2-phenylethyl)cyclopentyl] benzoate
CID 69199999
1-[(2,2-difluorocyclohexyl)methyl]-4-methylbenzene
CID 138600557
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
CID 10838747
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134
(4-methylphenoxy)methyl benzoate
CID 10444404
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
dimethyl (2R,4R)-4-benzyl-1-methyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 101363936
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271

Frequently Asked Questions

What is the IUPAC name of [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate?
The IUPAC name of [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate (CID 91355009) is [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate.
What is the SMILES notation for [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate?
The canonical SMILES for [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate is COC(=O)C1(OC(=O)c2ccccc2)CCCC1Cc1ccc(C)cc1.
What is the InChIKey of [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate?
The InChIKey is CMILLJYUEAPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-16-10-12-17(13-11-16)15-19-9-6-14-22(19,21(24)25-2)26-20(23)18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3.
What are the key properties of [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate?
[1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate 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 [1-methoxycarbonyl-2-[(4-methylphenyl)methyl]cyclopentyl] benzoate is sourced from PubChem (CID 91355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).