6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid

C17H23FO7 — CID 141104347

IUPAC6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1C2CCC(C(=O)O)C21F
InChIInChI=1S/C17H23FO7/c1-9(24-16(22)25-10-5-3-2-4-6-10)23-15(21)13-11-7-8-12(14(19)20)17(11,13)18/h9-13H,2-8H2,1H3,(H,19,20)
InChIKeyRTSKJODURQUCIJ-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.81
Rot. Bonds5

About 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid

6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 141104347) has the molecular formula C17H23FO7 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID141104347
Molecular FormulaC17H23FO7
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)C1C2CCC(C(=O)O)C21F
InChIInChI=1S/C17H23FO7/c1-9(24-16(22)25-10-5-3-2-4-6-10)23-15(21)13-11-7-8-12(14(19)20)17(11,13)18/h9-13H,2-8H2,1H3,(H,19,20)
InChIKeyRTSKJODURQUCIJ-UHFFFAOYSA-N
XLogP2.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid (CID 141104347) is 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid is CC(OC(=O)OC1CCCCC1)OC(=O)C1C2CCC(C(=O)O)C21F.
What is the InChIKey of 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RTSKJODURQUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO7/c1-9(24-16(22)25-10-5-3-2-4-6-10)23-15(21)13-11-7-8-12(14(19)20)17(11,13)18/h9-13H,2-8H2,1H3,(H,19,20).
What are the key properties of 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexyloxycarbonyloxyethoxycarbonyl)-1-fluorobicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 141104347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).