tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate

C15H23FO3 — CID 45100839

IUPACtert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate
SMILESCCC[C@@H]1CC(=O)C=C(C)[C@]1(F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23FO3/c1-6-7-11-9-12(17)8-10(2)15(11,16)13(18)19-14(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-,15-/m1/s1
InChIKeyVDNNRJJRNJGXIS-IAQYHMDHSA-N
MW270.34 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate

tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate (PubChem CID 45100839) has the molecular formula C15H23FO3 and a molecular weight of 270.34 g/mol. Its IUPAC name is tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate
PubChem CID45100839
Molecular FormulaC15H23FO3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate
SMILESCCC[C@@H]1CC(=O)C=C(C)[C@]1(F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23FO3/c1-6-7-11-9-12(17)8-10(2)15(11,16)13(18)19-14(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-,15-/m1/s1
InChIKeyVDNNRJJRNJGXIS-IAQYHMDHSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Carbethoxy-3-methyl-2-cyclohexen-1-one
CID 79020
2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
Ethyl 4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 14869881
Methyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11137754
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
Ethyl 2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylatato
CID 223002
Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate
CID 11019249
Ethyl 4-oxo-6-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 11053633
Ethyl 6-methyl-4-oxo-2-(trifluoromethyl)cyclohex-2-ene-1-carboxylate
CID 134891115

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate (CID 45100839) is tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate is CCC[C@@H]1CC(=O)C=C(C)[C@]1(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate?
The InChIKey is VDNNRJJRNJGXIS-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H23FO3/c1-6-7-11-9-12(17)8-10(2)15(11,16)13(18)19-14(3,4)5/h8,11H,6-7,9H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate?
tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate has a molecular weight of 270.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-1-fluoro-2-methyl-4-oxo-6-propylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 45100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).