tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate

C17H23FO2 — CID 153455067

IUPACtert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate
SMILESCCC1CC1c1cc(C(=O)OC(C)(C)C)c(F)cc1C
InChIInChI=1S/C17H23FO2/c1-6-11-8-13(11)12-9-14(15(18)7-10(12)2)16(19)20-17(3,4)5/h7,9,11,13H,6,8H2,1-5H3
InChIKeyIEUVOYDVVOVEID-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate

tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate (PubChem CID 153455067) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate
PubChem CID153455067
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Nametert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate
SMILESCCC1CC1c1cc(C(=O)OC(C)(C)C)c(F)cc1C
InChIInChI=1S/C17H23FO2/c1-6-11-8-13(11)12-9-14(15(18)7-10(12)2)16(19)20-17(3,4)5/h7,9,11,13H,6,8H2,1-5H3
InChIKeyIEUVOYDVVOVEID-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
tert-butyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65382446
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-fluoronaphthalene-2-carboxylate
CID 133061227
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65397316
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 5-cyclopropyl-2-fluoro-4-[(3-methylsulfonyloxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoate
CID 140765532
tert-butyl 5-cyclopropyl-2-fluoro-4-(3-tricyclo[5.3.1.04,9]undecanylmethoxy)benzoate
CID 130457741
tert-butyl 4-(4-chlorophenoxy)-2-fluoro-5-methylbenzoate
CID 123353156
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184
2-O-tert-butyl 1-O-ethyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 23502195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate?
The IUPAC name of tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate (CID 153455067) is tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate.
What is the SMILES notation for tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate?
The canonical SMILES for tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate is CCC1CC1c1cc(C(=O)OC(C)(C)C)c(F)cc1C.
What is the InChIKey of tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate?
The InChIKey is IEUVOYDVVOVEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-6-11-8-13(11)12-9-14(15(18)7-10(12)2)16(19)20-17(3,4)5/h7,9,11,13H,6,8H2,1-5H3.
What are the key properties of tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate?
tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate has a molecular weight of 278.37 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate is sourced from PubChem (CID 153455067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).