1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

C17H19FO3 — CID 67685165

IUPAC1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3ccc(F)c(C)c3)CC1C2C(=O)O
InChIInChI=1S/C17H19FO3/c1-3-17-12(14(17)16(20)21)8-11(15(17)19)7-10-4-5-13(18)9(2)6-10/h4-6,11-12,14H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyMFYKTUJIKMTBIJ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.99
Rot. Bonds4

About 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67685165) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67685165
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3ccc(F)c(C)c3)CC1C2C(=O)O
InChIInChI=1S/C17H19FO3/c1-3-17-12(14(17)16(20)21)8-11(15(17)19)7-10-4-5-13(18)9(2)6-10/h4-6,11-12,14H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyMFYKTUJIKMTBIJ-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67685165) is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CCC12C(=O)C(Cc3ccc(F)c(C)c3)CC1C2C(=O)O.
What is the InChIKey of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is MFYKTUJIKMTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3/c1-3-17-12(14(17)16(20)21)8-11(15(17)19)7-10-4-5-13(18)9(2)6-10/h4-6,11-12,14H,3,7-8H2,1-2H3,(H,20,21).
What are the key properties of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 290.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67685165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).