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

C16H17FO3 — CID 67684974

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3ccccc3F)CC1C2C(=O)O
InChIInChI=1S/C16H17FO3/c1-2-16-11(13(16)15(19)20)8-10(14(16)18)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,2,7-8H2,1H3,(H,19,20)
InChIKeyHVRPORSHAGPABZ-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.68
Rot. Bonds4

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

1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67684974) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67684974
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCC12C(=O)C(Cc3ccccc3F)CC1C2C(=O)O
InChIInChI=1S/C16H17FO3/c1-2-16-11(13(16)15(19)20)8-10(14(16)18)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,2,7-8H2,1H3,(H,19,20)
InChIKeyHVRPORSHAGPABZ-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid (CID 67684974) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is CCC12C(=O)C(Cc3ccccc3F)CC1C2C(=O)O.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is HVRPORSHAGPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO3/c1-2-16-11(13(16)15(19)20)8-10(14(16)18)7-9-5-3-4-6-12(9)17/h3-6,10-11,13H,2,7-8H2,1H3,(H,19,20).
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67684974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).