methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate

C17H18F4O5 — CID 143789209

IUPACmethyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
SMILESCOC(=O)c1cc(C2CCCC2(C)C)c(OC(=O)OC(F)(F)F)cc1F
InChIInChI=1S/C17H18F4O5/c1-16(2)6-4-5-11(16)9-7-10(14(22)24-3)12(18)8-13(9)25-15(23)26-17(19,20)21/h7-8,11H,4-6H2,1-3H3
InChIKeyZPALZHFTEVVPFB-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.94
Rot. Bonds3

About methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate

methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate (PubChem CID 143789209) has the molecular formula C17H18F4O5 and a molecular weight of 378.32 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
PubChem CID143789209
Molecular FormulaC17H18F4O5
Molecular Weight378.32 g/mol
Exact Mass378.11
IUPAC Namemethyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
SMILESCOC(=O)c1cc(C2CCCC2(C)C)c(OC(=O)OC(F)(F)F)cc1F
InChIInChI=1S/C17H18F4O5/c1-16(2)6-4-5-11(16)9-7-10(14(22)24-3)12(18)8-13(9)25-15(23)26-17(19,20)21/h7-8,11H,4-6H2,1-3H3
InChIKeyZPALZHFTEVVPFB-UHFFFAOYSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
(2,2-dimethylcyclopentyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 107176525
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl (4bS,8aR)-3-acetyloxy-8,8-dimethyl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-2-carboxylate
CID 101447051
4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
CID 163395487
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
methyl 4-(cyclopropanecarbonylamino)-2-fluoro-5-hydroxybenzoate
CID 167021138
(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 161345415
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725
methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
methyl 5-bromo-2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methoxy]benzoate
CID 154040169

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate?
The IUPAC name of methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate (CID 143789209) is methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate.
What is the SMILES notation for methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate?
The canonical SMILES for methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate is COC(=O)c1cc(C2CCCC2(C)C)c(OC(=O)OC(F)(F)F)cc1F.
What is the InChIKey of methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate?
The InChIKey is ZPALZHFTEVVPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4O5/c1-16(2)6-4-5-11(16)9-7-10(14(22)24-3)12(18)8-13(9)25-15(23)26-17(19,20)21/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate?
methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate has a molecular weight of 378.32 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate is sourced from PubChem (CID 143789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).